1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

C25H20ClF6N5O — CID 163266922

IUPAC1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1cn(C2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C25H20ClF6N5O/c26-13-1-6-19-17(8-13)20(9-21(36-19)25(30,31)32)35-14-2-4-15(5-3-14)37-11-18(22(33)38)16-7-12(24(27,28)29)10-34-23(16)37/h1,6-11,14-15H,2-5H2,(H2,33,38)(H,35,36)
InChIKeyVZMFGPZQKKIRQU-UHFFFAOYSA-N
MW555.91 g/mol
LogP6.97
Rot. Bonds4

About 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide

1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 163266922) has the molecular formula C25H20ClF6N5O and a molecular weight of 555.91 g/mol. Its IUPAC name is 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID163266922
Molecular FormulaC25H20ClF6N5O
Molecular Weight555.91 g/mol
Exact Mass555.13
IUPAC Name1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESNC(=O)c1cn(C2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C25H20ClF6N5O/c26-13-1-6-19-17(8-13)20(9-21(36-19)25(30,31)32)35-14-2-4-15(5-3-14)37-11-18(22(33)38)16-7-12(24(27,28)29)10-34-23(16)37/h1,6-11,14-15H,2-5H2,(H2,33,38)(H,35,36)
InChIKeyVZMFGPZQKKIRQU-UHFFFAOYSA-N
XLogP6.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.91
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-5-carboxamide
CID 163267229
5-(2-chlorophenyl)-1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]pyrazole-3-carboxamide
CID 163267218
1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-oxo-3,4-dihydroquinoline-7-carboxamide
CID 163267233
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2-(methylamino)benzamide
CID 163266948
4-chloro-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 163267355
1-[(3S,5R)-3-amino-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-1-yl]ethanone
CID 177295664
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 163267125
(2S)-2-(tert-butylcarbamoylamino)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3,3-dimethylbutanamide
CID 167099163
(3R)-N'-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-3-(2-methylpropyl)pentanediamide
CID 163267058
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-methyl-4-oxidopyrazin-4-ium-2-carboxamide
CID 164787039
2-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(1,4-dimethylpyrrol-3-yl)ethanone
CID 167374606
2-benzyl-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1,3-dihydroisoindole-4-carboxamide
CID 164787030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide (CID 163266922) is 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is NC(=O)c1cn(C2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is VZMFGPZQKKIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N5O/c26-13-1-6-19-17(8-13)20(9-21(36-19)25(30,31)32)35-14-2-4-15(5-3-14)37-11-18(22(33)38)16-7-12(24(27,28)29)10-34-23(16)37/h1,6-11,14-15H,2-5H2,(H2,33,38)(H,35,36).
What are the key properties of 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 555.91 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 163266922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).