5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide

C18H21F3N6O — CID 71547586

IUPAC5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-6-3-7-15(27-14)26-13-8-10(9-24-16(13)17(23)28)25-12-5-2-1-4-11(12)22/h3,6-9,11-12,25H,1-2,4-5,22H2,(H2,23,28)(H,26,27)/t11-,12+/m0/s1
InChIKeyWEMLZLDOVOESKB-NWDGAFQWSA-N
MW394.40 g/mol
LogP3.02
Rot. Bonds5

About 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 71547586) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide
PubChem CID71547586
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)14-6-3-7-15(27-14)26-13-8-10(9-24-16(13)17(23)28)25-12-5-2-1-4-11(12)22/h3,6-9,11-12,25H,1-2,4-5,22H2,(H2,23,28)(H,26,27)/t11-,12+/m0/s1
InChIKeyWEMLZLDOVOESKB-NWDGAFQWSA-N
XLogP3.02
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The IUPAC name of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide (CID 71547586) is 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)cc1Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
The InChIKey is WEMLZLDOVOESKB-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)14-6-3-7-15(27-14)26-13-8-10(9-24-16(13)17(23)28)25-12-5-2-1-4-11(12)22/h3,6-9,11-12,25H,1-2,4-5,22H2,(H2,23,28)(H,26,27)/t11-,12+/m0/s1.
What are the key properties of 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide?
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[[6-(trifluoromethyl)-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 71547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).