2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide

C18H20F4N6O — CID 140606875

IUPAC2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Nc1cnc(C(F)(F)F)c(NC2CCCCC2N)c1F
InChIInChI=1S/C18H20F4N6O/c19-13-12(28-17-9(16(24)29)4-3-7-25-17)8-26-15(18(20,21)22)14(13)27-11-6-2-1-5-10(11)23/h3-4,7-8,10-11,27H,1-2,5-6,23H2,(H2,24,29)(H,25,28)
InChIKeySXVLZHXEROZVNI-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.16
Rot. Bonds5

About 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide

2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 140606875) has the molecular formula C18H20F4N6O and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
PubChem CID140606875
Molecular FormulaC18H20F4N6O
Molecular Weight412.39 g/mol
Exact Mass412.16
IUPAC Name2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1Nc1cnc(C(F)(F)F)c(NC2CCCCC2N)c1F
InChIInChI=1S/C18H20F4N6O/c19-13-12(28-17-9(16(24)29)4-3-7-25-17)8-26-15(18(20,21)22)14(13)27-11-6-2-1-5-10(11)23/h3-4,7-8,10-11,27H,1-2,5-6,23H2,(H2,24,29)(H,25,28)
InChIKeySXVLZHXEROZVNI-UHFFFAOYSA-N
XLogP3.16
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 140606875) is 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is NC(=O)c1cccnc1Nc1cnc(C(F)(F)F)c(NC2CCCCC2N)c1F.
What is the InChIKey of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
The InChIKey is SXVLZHXEROZVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N6O/c19-13-12(28-17-9(16(24)29)4-3-7-25-17)8-26-15(18(20,21)22)14(13)27-11-6-2-1-5-10(11)23/h3-4,7-8,10-11,27H,1-2,5-6,23H2,(H2,24,29)(H,25,28).
What are the key properties of 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?
2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 412.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-aminocyclohexyl)amino]-4-fluoro-6-(trifluoromethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 140606875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).