N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide

C24H22F4N4O — CID 46178694

IUPACN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(F)c3F)n2)C1
InChIInChI=1S/C24H22F4N4O/c1-12-8-13(10-14(29)9-12)15-6-7-30-11-20(15)32-24(33)19-5-4-18(27)23(31-19)21-16(25)2-3-17(26)22(21)28/h2-7,11-14H,8-10,29H2,1H3,(H,32,33)/t12-,13+,14-/m0/s1
InChIKeyHIPDXMYHALNOCD-MJBXVCDLSA-N
MW458.46 g/mol
LogP5.18
Rot. Bonds4

About N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide

N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide (PubChem CID 46178694) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide
PubChem CID46178694
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC NameN-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide
SMILESC[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(F)c3F)n2)C1
InChIInChI=1S/C24H22F4N4O/c1-12-8-13(10-14(29)9-12)15-6-7-30-11-20(15)32-24(33)19-5-4-18(27)23(31-19)21-16(25)2-3-17(26)22(21)28/h2-7,11-14H,8-10,29H2,1H3,(H,32,33)/t12-,13+,14-/m0/s1
InChIKeyHIPDXMYHALNOCD-MJBXVCDLSA-N
XLogP5.18
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide (CID 46178694) is N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)ccc(F)c3F)n2)C1.
What is the InChIKey of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide?
The InChIKey is HIPDXMYHALNOCD-MJBXVCDLSA-N. The full InChI is InChI=1S/C24H22F4N4O/c1-12-8-13(10-14(29)9-12)15-6-7-30-11-20(15)32-24(33)19-5-4-18(27)23(31-19)21-16(25)2-3-17(26)22(21)28/h2-7,11-14H,8-10,29H2,1H3,(H,32,33)/t12-,13+,14-/m0/s1.
What are the key properties of N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide?
N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-5-fluoro-6-(2,3,6-trifluorophenyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).