N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C27H29F3N4O2 — CID 66556729

IUPACN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C27H29F3N4O2/c1-4-15-10-19(29)24(20(30)11-15)25-18(28)5-6-21(33-25)26(35)34-22-13-32-8-7-17(22)16-9-14(2)27(3,36)23(31)12-16/h5-8,10-11,13-14,16,23,36H,4,9,12,31H2,1-3H3,(H,34,35)/t14-,16+,23+,27+/m0/s1
InChIKeyFANYPFKFBSHXBF-PLGAHTHOSA-N
MW498.55 g/mol
LogP4.97
Rot. Bonds5

About N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 66556729) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID66556729
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC NameN-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESCCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1
InChIInChI=1S/C27H29F3N4O2/c1-4-15-10-19(29)24(20(30)11-15)25-18(28)5-6-21(33-25)26(35)34-22-13-32-8-7-17(22)16-9-14(2)27(3,36)23(31)12-16/h5-8,10-11,13-14,16,23,36H,4,9,12,31H2,1-3H3,(H,34,35)/t14-,16+,23+,27+/m0/s1
InChIKeyFANYPFKFBSHXBF-PLGAHTHOSA-N
XLogP4.97
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 66556729) is N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is CCc1cc(F)c(-c2nc(C(=O)Nc3cnccc3[C@H]3C[C@@H](N)[C@](C)(O)[C@@H](C)C3)ccc2F)c(F)c1.
What is the InChIKey of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is FANYPFKFBSHXBF-PLGAHTHOSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-4-15-10-19(29)24(20(30)11-15)25-18(28)5-6-21(33-25)26(35)34-22-13-32-8-7-17(22)16-9-14(2)27(3,36)23(31)12-16/h5-8,10-11,13-14,16,23,36H,4,9,12,31H2,1-3H3,(H,34,35)/t14-,16+,23+,27+/m0/s1.
What are the key properties of N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 4.97, 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,4R,5S)-3-amino-4-hydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-6-(4-ethyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 66556729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).