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

C25H25F3N4O2 — CID 70654878

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1
InChIInChI=1S/C25H25F3N4O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11,13,15-16,33H,6-7,10,12,29H2,1H3,(H,32,34)/t13-,15+,16-/m0/s1
InChIKeyHTHDFBQJSSMBCC-IMJJTQAJSA-N
MW470.50 g/mol
LogP4.54
Rot. Bonds5

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

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70654878) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID70654878
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1
InChIInChI=1S/C25H25F3N4O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11,13,15-16,33H,6-7,10,12,29H2,1H3,(H,32,34)/t13-,15+,16-/m0/s1
InChIKeyHTHDFBQJSSMBCC-IMJJTQAJSA-N
XLogP4.54
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.54
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-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide (CID 70654878) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(CO)cc3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is HTHDFBQJSSMBCC-IMJJTQAJSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-13-6-15(10-16(29)7-13)17-4-5-30-11-22(17)32-25(34)21-3-2-18(26)24(31-21)23-19(27)8-14(12-33)9-20(23)28/h2-5,8-9,11,13,15-16,33H,6-7,10,12,29H2,1H3,(H,32,34)/t13-,15+,16-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 4.54, 5 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-(hydroxymethyl)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70654878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).