5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide

C21H22F4N6O — CID 140606831

IUPAC5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(N(F)c2c(NC3CCCCC3N)c(C(F)(F)F)cc3[nH]ccc23)c1
InChIInChI=1S/C21H22F4N6O/c22-21(23,24)14-8-17-13(5-6-29-17)19(18(14)30-16-4-2-1-3-15(16)26)31(25)12-7-11(20(27)32)9-28-10-12/h5-10,15-16,29-30H,1-4,26H2,(H2,27,32)
InChIKeyBENHEIGVAKPGFN-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.39
Rot. Bonds5

About 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide

5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide (PubChem CID 140606831) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide
PubChem CID140606831
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC Name5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide
SMILESNC(=O)c1cncc(N(F)c2c(NC3CCCCC3N)c(C(F)(F)F)cc3[nH]ccc23)c1
InChIInChI=1S/C21H22F4N6O/c22-21(23,24)14-8-17-13(5-6-29-17)19(18(14)30-16-4-2-1-3-15(16)26)31(25)12-7-11(20(27)32)9-28-10-12/h5-10,15-16,29-30H,1-4,26H2,(H2,27,32)
InChIKeyBENHEIGVAKPGFN-UHFFFAOYSA-N
XLogP4.39
TPSA113.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide?
The IUPAC name of 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide (CID 140606831) is 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide is NC(=O)c1cncc(N(F)c2c(NC3CCCCC3N)c(C(F)(F)F)cc3[nH]ccc23)c1.
What is the InChIKey of 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide?
The InChIKey is BENHEIGVAKPGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O/c22-21(23,24)14-8-17-13(5-6-29-17)19(18(14)30-16-4-2-1-3-15(16)26)31(25)12-7-11(20(27)32)9-28-10-12/h5-10,15-16,29-30H,1-4,26H2,(H2,27,32).
What are the key properties of 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide?
5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide has a molecular weight of 450.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2-aminocyclohexyl)amino]-6-(trifluoromethyl)-1H-indol-4-yl]-fluoroamino]pyridine-3-carboxamide is sourced from PubChem (CID 140606831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).