tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C35H33F6N5O4 — CID 148903401

IUPACtert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-29-27(18-45)31(35(39,40)41)44-46(29)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)26(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1
InChIKeyPHFOZTXUWWHLSL-OAQYLSRUSA-N
MW701.67 g/mol
LogP6.76
Rot. Bonds9

About tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 148903401) has the molecular formula C35H33F6N5O4 and a molecular weight of 701.67 g/mol. Its IUPAC name is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID148903401
Molecular FormulaC35H33F6N5O4
Molecular Weight701.67 g/mol
Exact Mass701.24
IUPAC Nametert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-29-27(18-45)31(35(39,40)41)44-46(29)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)26(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1
InChIKeyPHFOZTXUWWHLSL-OAQYLSRUSA-N
XLogP6.76
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.67
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methylphenyl)methanone
CID 140268009
[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 155531760
(3-fluoro-5-methylphenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155547194
(6S)-1,6-dibenzyl-4-(5-methylpyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-2-one
CID 122600551
3-[1-[(2,4-difluorophenyl)methyl]-5-(3-fluoropyridine-4-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71532762
3-[1-[(2,4-difluorophenyl)methyl]-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71533621
(R)-N-(4-(1-(1-acryloylpiperidin-3-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 139465265
5-(4-fluorobenzyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26136358
{5-[1-(4-Fluorobenzoyl)-4-piperidyl]pyrazolo[1,5-a]pyridin-3-yl}(4-methylpiperidino)methanone
CID 50848878
{5-[1-(3-Fluorobenzoyl)-4-piperidyl]pyrazolo[1,5-a]pyridin-3-yl}(4-methylpiperidino)methanone
CID 50848910
(7S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-7-methyl-3-(2-methylpyridin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117823956
3-[(3-{2-[3-(Trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]pyrazolo[1,5-a]pyridine
CID 56868788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 148903401) is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1.
What is the InChIKey of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is PHFOZTXUWWHLSL-OAQYLSRUSA-N. The full InChI is InChI=1S/C35H33F6N5O4/c1-34(2,3)50-33(49)45-10-8-29-27(18-45)31(35(39,40)41)44-46(29)17-24(47)14-21(11-19-12-22(36)16-23(37)13-19)30-25(5-4-9-43-30)20-6-7-28(38)26(15-20)32(42)48/h4-7,9,12-13,15-16,21H,8,10-11,14,17-18H2,1-3H3,(H2,42,48)/t21-/m1/s1.
What are the key properties of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 701.67 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 148903401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).