N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide

C29H31F3N4O2 — CID 70654781

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCCC4)cc3F)n2)C1
InChIInChI=1S/C29H31F3N4O2/c1-16-10-17(12-19(33)11-16)20-6-9-34-15-25(20)36-28(37)24-5-4-21(30)27(35-24)26-22(31)13-18(14-23(26)32)29(38)7-2-3-8-29/h4-6,9,13-17,19,38H,2-3,7-8,10-12,33H2,1H3,(H,36,37)/t16-,17+,19-/m0/s1
InChIKeyNDNPDQZOFMHMTF-SCTDSRPQSA-N
MW524.59 g/mol
LogP5.81
Rot. Bonds5

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654781) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70654781
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCCC4)cc3F)n2)C1
InChIInChI=1S/C29H31F3N4O2/c1-16-10-17(12-19(33)11-16)20-6-9-34-15-25(20)36-28(37)24-5-4-21(30)27(35-24)26-22(31)13-18(14-23(26)32)29(38)7-2-3-8-29/h4-6,9,13-17,19,38H,2-3,7-8,10-12,33H2,1H3,(H,36,37)/t16-,17+,19-/m0/s1
InChIKeyNDNPDQZOFMHMTF-SCTDSRPQSA-N
XLogP5.81
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70654781) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCCC4)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is NDNPDQZOFMHMTF-SCTDSRPQSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c1-16-10-17(12-19(33)11-16)20-6-9-34-15-25(20)36-28(37)24-5-4-21(30)27(35-24)26-22(31)13-18(14-23(26)32)29(38)7-2-3-8-29/h4-6,9,13-17,19,38H,2-3,7-8,10-12,33H2,1H3,(H,36,37)/t16-,17+,19-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).