tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

C32H38F2N4O6 — CID 159550227

IUPACtert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3CC[C@@H](OC)[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C32H38F2N4O6/c1-30(2,3)44-29(41)37-18-12-22-23(37)10-11-25(35-22)36-27(39)26-24(43-5)13-19-38(26)28(40)31(14-16-32(33,34)17-15-31)20-6-8-21(42-4)9-7-20/h6-12,18,24,26H,13-17,19H2,1-5H3,(H,35,36,39)/t24-,26-/m1/s1
InChIKeyZRRGMZRQJNDGHS-AOYPEHQESA-N
MW612.67 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 159550227) has the molecular formula C32H38F2N4O6 and a molecular weight of 612.67 g/mol. Its IUPAC name is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID159550227
Molecular FormulaC32H38F2N4O6
Molecular Weight612.67 g/mol
Exact Mass612.28
IUPAC Nametert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N3CC[C@@H](OC)[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C32H38F2N4O6/c1-30(2,3)44-29(41)37-18-12-22-23(37)10-11-25(35-22)36-27(39)26-24(43-5)13-19-38(26)28(40)31(14-16-32(33,34)17-15-31)20-6-8-21(42-4)9-7-20/h6-12,18,24,26H,13-17,19H2,1-5H3,(H,35,36,39)/t24-,26-/m1/s1
InChIKeyZRRGMZRQJNDGHS-AOYPEHQESA-N
XLogP5.53
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[[(2R,4S)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504347
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-methoxycarbonylphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504097
(2R,4R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoro-N-(2-methyl-1H-pyrrolo[3,2-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504326
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504042
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
[1-(4-methoxyphenyl)cyclopropyl]-(2-methylpiperidin-1-yl)methanone
CID 110485731
tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-hydroxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexanecarbonyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate;tert-butyl 5-[[(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]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;4,4-difluoro-1-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid;(2R,4R)-1-[4,4-difluoro-1-[4-(trideuteriomethoxy)phenyl]cyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 158469541
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
tert-butyl 5-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyrrolo[3,2-b]pyridine-1-carboxylate
CID 136602521
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 159550227) is tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N3CC[C@@H](OC)[C@@H]3C(=O)Nc3ccc4c(ccn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is ZRRGMZRQJNDGHS-AOYPEHQESA-N. The full InChI is InChI=1S/C32H38F2N4O6/c1-30(2,3)44-29(41)37-18-12-22-23(37)10-11-25(35-22)36-27(39)26-24(43-5)13-19-38(26)28(40)31(14-16-32(33,34)17-15-31)20-6-8-21(42-4)9-7-20/h6-12,18,24,26H,13-17,19H2,1-5H3,(H,35,36,39)/t24-,26-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 612.67 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R,3R)-1-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-3-methoxypyrrolidine-2-carbonyl]amino]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 159550227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).