5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide

C18H21F2N5O — CID 140657167

IUPAC5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(N(F)c2ccc(F)c(N[C@@H]3CCCC[C@@H]3N)c2)c1
InChIInChI=1S/C18H21F2N5O/c19-14-6-5-12(8-17(14)24-16-4-2-1-3-15(16)21)25(20)13-7-11(18(22)26)9-23-10-13/h5-10,15-16,24H,1-4,21H2,(H2,22,26)/t15-,16+/m0/s1
InChIKeyGQKWCEANIRCCPB-JKSUJKDBSA-N
MW361.40 g/mol
LogP3.02
Rot. Bonds5

About 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide

5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide (PubChem CID 140657167) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide
PubChem CID140657167
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(N(F)c2ccc(F)c(N[C@@H]3CCCC[C@@H]3N)c2)c1
InChIInChI=1S/C18H21F2N5O/c19-14-6-5-12(8-17(14)24-16-4-2-1-3-15(16)21)25(20)13-7-11(18(22)26)9-23-10-13/h5-10,15-16,24H,1-4,21H2,(H2,22,26)/t15-,16+/m0/s1
InChIKeyGQKWCEANIRCCPB-JKSUJKDBSA-N
XLogP3.02
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminocyclopentyl)amino]-3-fluorobenzamide
CID 55169514
5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide
CID 140606831
2-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chlorobenzamide
CID 102738776
4-[(2-aminocyclopentyl)amino]-3-chlorobenzamide
CID 63251907
2-[[5-[(2-aminocyclohexyl)amino]-6-anilino-4-fluoro-3-pyridinyl]amino]pyridine-3-carboxamide
CID 140606762
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
CID 69285084
4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
CID 79841267
6-[[(2S)-2-aminocyclohexyl]amino]-2-(2,3-dimethylanilino)-5-fluoropyridine-3-carboxamide
CID 129192370
2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 140606875
N-(2-aminocycloheptyl)-3,4,5-trifluorobenzamide
CID 63258010
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 82852777
2-[(2-aminocyclopentyl)amino]-5-(trifluoromethyl)benzamide
CID 63252319

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide (CID 140657167) is 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide is NC(=O)c1cncc(N(F)c2ccc(F)c(N[C@@H]3CCCC[C@@H]3N)c2)c1.
What is the InChIKey of 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide?
The InChIKey is GQKWCEANIRCCPB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21F2N5O/c19-14-6-5-12(8-17(14)24-16-4-2-1-3-15(16)21)25(20)13-7-11(18(22)26)9-23-10-13/h5-10,15-16,24H,1-4,21H2,(H2,22,26)/t15-,16+/m0/s1.
What are the key properties of 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide?
5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1R,2S)-2-aminocyclohexyl]amino]-N,4-difluoroanilino]pyridine-3-carboxamide is sourced from PubChem (CID 140657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).