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

C25H23F5N4O2 — CID 70654819

IUPACN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC(F)F)cc3F)n2)C1
InChIInChI=1S/C25H23F5N4O2/c1-12-6-13(8-14(31)7-12)16-4-5-32-11-21(16)34-24(35)20-3-2-17(26)23(33-20)22-18(27)9-15(10-19(22)28)36-25(29)30/h2-5,9-14,25H,6-8,31H2,1H3,(H,34,35)/t12-,13+,14+/m0/s1
InChIKeyPMKVJEIESQGVNU-BFHYXJOUSA-N
MW506.48 g/mol
LogP5.65
Rot. Bonds6

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

N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654819) has the molecular formula C25H23F5N4O2 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70654819
Molecular FormulaC25H23F5N4O2
Molecular Weight506.48 g/mol
Exact Mass506.17
IUPAC NameN-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC(F)F)cc3F)n2)C1
InChIInChI=1S/C25H23F5N4O2/c1-12-6-13(8-14(31)7-12)16-4-5-32-11-21(16)34-24(35)20-3-2-17(26)23(33-20)22-18(27)9-15(10-19(22)28)36-25(29)30/h2-5,9-14,25H,6-8,31H2,1H3,(H,34,35)/t12-,13+,14+/m0/s1
InChIKeyPMKVJEIESQGVNU-BFHYXJOUSA-N
XLogP5.65
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-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,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 70654819) is N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC(F)F)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is PMKVJEIESQGVNU-BFHYXJOUSA-N. The full InChI is InChI=1S/C25H23F5N4O2/c1-12-6-13(8-14(31)7-12)16-4-5-32-11-21(16)34-24(35)20-3-2-17(26)23(33-20)22-18(27)9-15(10-19(22)28)36-25(29)30/h2-5,9-14,25H,6-8,31H2,1H3,(H,34,35)/t12-,13+,14+/m0/s1.
What are the key properties of N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 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-[4-(difluoromethoxy)-2,6-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).