tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

C85H96F9N15O14 — CID 159890653

IUPACtert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1
InChIInChI=1S/C30H34F3N5O5.C25H26F3N5O3.C16H20FN5O3.C14H16F2O3/c1-28(2,3)43-27(41)38-22-9-10-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(11-13-30(32,33)14-12-29)18-5-7-20(42-4)8-6-18;1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13/h5-10,16,19,23H,11-15,17H2,1-4H3,(H,35,36,39);2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);2-5H,6-9H2,1H3,(H,17,18)/t19-,23-;16-,20-;9-,10-;/m111./s1
InChIKeyNUSBBGNSDCLLJY-MJWYZLRRSA-N
MW1722.78 g/mol
LogP14.32
Rot. Bonds15

About tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid

tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 159890653) has the molecular formula C85H96F9N15O14 and a molecular weight of 1722.78 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID159890653
Molecular FormulaC85H96F9N15O14
Molecular Weight1722.78 g/mol
Exact Mass1721.71
IUPAC Nametert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1
InChIInChI=1S/C30H34F3N5O5.C25H26F3N5O3.C16H20FN5O3.C14H16F2O3/c1-28(2,3)43-27(41)38-22-9-10-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(11-13-30(32,33)14-12-29)18-5-7-20(42-4)8-6-18;1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13/h5-10,16,19,23H,11-15,17H2,1-4H3,(H,35,36,39);2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);2-5H,6-9H2,1H3,(H,17,18)/t19-,23-;16-,20-;9-,10-;/m111./s1
InChIKeyNUSBBGNSDCLLJY-MJWYZLRRSA-N
XLogP14.32
TPSA360.53 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.78
LogP ≤ 514.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504056
Ep300/CREBBP-IN-8
CID 142503978
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142503996
Ep300/CREBBP-IN-4
CID 142504195
(2R,4R)-4-fluoro-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504245
(2R,4R)-1-[1-(3,5-difluoro-4-methoxyphenyl)-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 146500463
(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 172453941
1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168311716
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504039
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 5-[[(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 142504072
(2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-3,3-difluorocyclobutanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid (CID 159890653) is tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)n1ncc2nc(NC(=O)[C@H]3C[C@@H](F)CN3)ccc21.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.COc1ccc(C2(C(=O)O)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is NUSBBGNSDCLLJY-MJWYZLRRSA-N. The full InChI is InChI=1S/C30H34F3N5O5.C25H26F3N5O3.C16H20FN5O3.C14H16F2O3/c1-28(2,3)43-27(41)38-22-9-10-24(35-21(22)16-34-38)36-25(39)23-15-19(31)17-37(23)26(40)29(11-13-30(32,33)14-12-29)18-5-7-20(42-4)8-6-18;1-36-17-4-2-15(3-5-17)24(8-10-25(27,28)11-9-24)23(35)33-14-16(26)12-20(33)22(34)31-21-7-6-18-19(30-21)13-29-32-18;1-16(2,3)25-15(24)22-12-4-5-13(20-11(12)8-19-22)21-14(23)10-6-9(17)7-18-10;1-19-11-4-2-10(3-5-11)13(12(17)18)6-8-14(15,16)9-7-13/h5-10,16,19,23H,11-15,17H2,1-4H3,(H,35,36,39);2-7,13,16,20H,8-12,14H2,1H3,(H,29,32)(H,30,31,34);4-5,8-10,18H,6-7H2,1-3H3,(H,20,21,23);2-5H,6-9H2,1H3,(H,17,18)/t19-,23-;16-,20-;9-,10-;/m111./s1.
What are the key properties of tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid?
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 1722.78 g/mol, XLogP of 14.32, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide;4,4-difluoro-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159890653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).