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

C27H27F3N4O2 — CID 70655095

IUPACN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)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)CC4)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O2/c1-14-8-15(10-17(31)9-14)18-4-7-32-13-23(18)34-26(35)22-3-2-19(28)25(33-22)24-20(29)11-16(12-21(24)30)27(36)5-6-27/h2-4,7,11-15,17,36H,5-6,8-10,31H2,1H3,(H,34,35)/t14-,15+,17+/m0/s1
InChIKeyFLNDBZVNABFKLX-ZMSDIMECSA-N
MW496.53 g/mol
LogP5.03
Rot. Bonds5

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70655095) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70655095
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)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)CC4)cc3F)n2)C1
InChIInChI=1S/C27H27F3N4O2/c1-14-8-15(10-17(31)9-14)18-4-7-32-13-23(18)34-26(35)22-3-2-19(28)25(33-22)24-20(29)11-16(12-21(24)30)27(36)5-6-27/h2-4,7,11-15,17,36H,5-6,8-10,31H2,1H3,(H,34,35)/t14-,15+,17+/m0/s1
InChIKeyFLNDBZVNABFKLX-ZMSDIMECSA-N
XLogP5.03
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70655095) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)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)CC4)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is FLNDBZVNABFKLX-ZMSDIMECSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-14-8-15(10-17(31)9-14)18-4-7-32-13-23(18)34-26(35)22-3-2-19(28)25(33-22)24-20(29)11-16(12-21(24)30)27(36)5-6-27/h2-4,7,11-15,17,36H,5-6,8-10,31H2,1H3,(H,34,35)/t14-,15+,17+/m0/s1.
What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(1-hydroxycyclopropyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70655095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).