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

C18H20F3N5O — CID 69284997

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H20F3N5O/c19-9-5-10(20)7-11(6-9)24-17-12(16(23)27)8-13(21)18(26-17)25-15-4-2-1-3-14(15)22/h5-8,14-15H,1-4,22H2,(H2,23,27)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyXVMUEHAOXVFRIT-LSDHHAIUSA-N
MW379.39 g/mol
LogP3.02
Rot. Bonds5

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

6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide (PubChem CID 69284997) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
PubChem CID69284997
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1
InChIInChI=1S/C18H20F3N5O/c19-9-5-10(20)7-11(6-9)24-17-12(16(23)27)8-13(21)18(26-17)25-15-4-2-1-3-14(15)22/h5-8,14-15H,1-4,22H2,(H2,23,27)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyXVMUEHAOXVFRIT-LSDHHAIUSA-N
XLogP3.02
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.02
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-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide (CID 69284997) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide is NC(=O)c1cc(F)c(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cc(F)cc(F)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide?
The InChIKey is XVMUEHAOXVFRIT-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-9-5-10(20)7-11(6-9)24-17-12(16(23)27)8-13(21)18(26-17)25-15-4-2-1-3-14(15)22/h5-8,14-15H,1-4,22H2,(H2,23,27)(H2,24,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide has a molecular weight of 379.39 g/mol, XLogP of 3.02, 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-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 69284997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).