(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

C27H31F2N7O2 — CID 138676154

IUPAC(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1
InChIInChI=1S/C27H31F2N7O2/c1-17(22-8-4-5-12-30-22)31-26(37)20-15-35(19-6-2-3-7-19)13-11-23(20)32-27(38)24-16-36(34-33-24)25-10-9-18(28)14-21(25)29/h4-5,8-10,12,14,16-17,19-20,23H,2-3,6-7,11,13,15H2,1H3,(H,31,37)(H,32,38)/t17-,20-,23-/m1/s1
InChIKeyDGANGGMRYXKQHH-HCLVMJGWSA-N
MW523.59 g/mol
LogP3.18
Rot. Bonds7

About (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (PubChem CID 138676154) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
PubChem CID138676154
Molecular FormulaC27H31F2N7O2
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Name(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1
InChIInChI=1S/C27H31F2N7O2/c1-17(22-8-4-5-12-30-22)31-26(37)20-15-35(19-6-2-3-7-19)13-11-23(20)32-27(38)24-16-36(34-33-24)25-10-9-18(28)14-21(25)29/h4-5,8-10,12,14,16-17,19-20,23H,2-3,6-7,11,13,15H2,1H3,(H,31,37)(H,32,38)/t17-,20-,23-/m1/s1
InChIKeyDGANGGMRYXKQHH-HCLVMJGWSA-N
XLogP3.18
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(4-methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 6483911
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyrazine-2-carboxamide
CID 16190969
N-(1-cyclohexylpiperidin-4-yl)-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 134218714
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548669
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(4-methyltriazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548917
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937645
3-amino-N-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)cyclohexyl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 91937647
3-amino-N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 91937648
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (CID 138676154) is (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1.
What is the InChIKey of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The InChIKey is DGANGGMRYXKQHH-HCLVMJGWSA-N. The full InChI is InChI=1S/C27H31F2N7O2/c1-17(22-8-4-5-12-30-22)31-26(37)20-15-35(19-6-2-3-7-19)13-11-23(20)32-27(38)24-16-36(34-33-24)25-10-9-18(28)14-21(25)29/h4-5,8-10,12,14,16-17,19-20,23H,2-3,6-7,11,13,15H2,1H3,(H,31,37)(H,32,38)/t17-,20-,23-/m1/s1.
What are the key properties of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 138676154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).