6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide

C18H21ClFN5O — CID 69285084

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFN5O/c19-10-5-7-11(8-6-10)23-17-12(16(22)26)9-13(20)18(25-17)24-15-4-2-1-3-14(15)21/h5-9,14-15H,1-4,21H2,(H2,22,26)(H2,23,24,25)/t14-,15+/m0/s1
InChIKeyVNAVCGJZRFHGMZ-LSDHHAIUSA-N
MW377.85 g/mol
LogP3.40
Rot. Bonds5

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide (PubChem CID 69285084) has the molecular formula C18H21ClFN5O and a molecular weight of 377.85 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
PubChem CID69285084
Molecular FormulaC18H21ClFN5O
Molecular Weight377.85 g/mol
Exact Mass377.14
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClFN5O/c19-10-5-7-11(8-6-10)23-17-12(16(22)26)9-13(20)18(25-17)24-15-4-2-1-3-14(15)21/h5-9,14-15H,1-4,21H2,(H2,22,26)(H2,23,24,25)/t14-,15+/m0/s1
InChIKeyVNAVCGJZRFHGMZ-LSDHHAIUSA-N
XLogP3.40
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide (CID 69285084) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide?
The InChIKey is VNAVCGJZRFHGMZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H21ClFN5O/c19-10-5-7-11(8-6-10)23-17-12(16(22)26)9-13(20)18(25-17)24-15-4-2-1-3-14(15)21/h5-9,14-15H,1-4,21H2,(H2,22,26)(H2,23,24,25)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide has a molecular weight of 377.85 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 69285084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).