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

C28H31F3N4O2 — CID 72548664

IUPACN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H31F3N4O2/c1-14(2)16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(3)27(37-4)22(32)12-17/h5-8,10-11,13-15,17,22,27H,9,12,32H2,1-4H3,(H,35,36)/t15-,17+,22+,27-/m0/s1
InChIKeyKEQAECANTREWKS-XNTIZDRCSA-N
MW512.58 g/mol
LogP5.79
Rot. Bonds6

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

N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 72548664) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID72548664
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC NameN-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)C)cc3F)n2)C[C@@H]1C
InChIInChI=1S/C28H31F3N4O2/c1-14(2)16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(3)27(37-4)22(32)12-17/h5-8,10-11,13-15,17,22,27H,9,12,32H2,1-4H3,(H,35,36)/t15-,17+,22+,27-/m0/s1
InChIKeyKEQAECANTREWKS-XNTIZDRCSA-N
XLogP5.79
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide (CID 72548664) is N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)C)cc3F)n2)C[C@@H]1C.
What is the InChIKey of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is KEQAECANTREWKS-XNTIZDRCSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-14(2)16-10-20(30)25(21(31)11-16)26-19(29)5-6-23(34-26)28(36)35-24-13-33-8-7-18(24)17-9-15(3)27(37-4)22(32)12-17/h5-8,10-11,13-15,17,22,27H,9,12,32H2,1-4H3,(H,35,36)/t15-,17+,22+,27-/m0/s1.
What are the key properties of N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 512.58 g/mol, XLogP of 5.79, 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,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 72548664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).