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

C24H23F3N4O2 — CID 135862885

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1
InChIInChI=1S/C24H23F3N4O2/c1-12-6-13(8-14(28)7-12)16-4-5-29-11-21(16)31-24(33)20-3-2-17(25)23(30-20)22-18(26)9-15(32)10-19(22)27/h2-5,9-14,32H,6-8,28H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1
InChIKeyBQGUIXOMELYYIP-MJBXVCDLSA-N
MW456.47 g/mol
LogP4.75
Rot. Bonds4

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 135862885) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
PubChem CID135862885
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1
InChIInChI=1S/C24H23F3N4O2/c1-12-6-13(8-14(28)7-12)16-4-5-29-11-21(16)31-24(33)20-3-2-17(25)23(30-20)22-18(26)9-15(32)10-19(22)27/h2-5,9-14,32H,6-8,28H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1
InChIKeyBQGUIXOMELYYIP-MJBXVCDLSA-N
XLogP4.75
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide (CID 135862885) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-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-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(O)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is BQGUIXOMELYYIP-MJBXVCDLSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-12-6-13(8-14(28)7-12)16-4-5-29-11-21(16)31-24(33)20-3-2-17(25)23(30-20)22-18(26)9-15(32)10-19(22)27/h2-5,9-14,32H,6-8,28H2,1H3,(H,31,33)/t12-,13+,14-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.75, 4 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-hydroxyphenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 135862885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).