2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C22H23ClF3N5O — CID 58317364

IUPAC2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCn1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc21
InChIInChI=1S/C22H23ClF3N5O/c1-31-20-16(3-2-10-27-20)19(30-31)28-12-13-4-7-15(8-5-13)29-21(32)17-11-14(22(24,25)26)6-9-18(17)23/h2-3,6,9-11,13,15H,4-5,7-8,12H2,1H3,(H,28,30)(H,29,32)
InChIKeyICRNXNAIIYYSIW-UHFFFAOYSA-N
MW465.91 g/mol
LogP5.04
Rot. Bonds5

About 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 58317364) has the molecular formula C22H23ClF3N5O and a molecular weight of 465.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID58317364
Molecular FormulaC22H23ClF3N5O
Molecular Weight465.91 g/mol
Exact Mass465.15
IUPAC Name2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCn1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc21
InChIInChI=1S/C22H23ClF3N5O/c1-31-20-16(3-2-10-27-20)19(30-31)28-12-13-4-7-15(8-5-13)29-21(32)17-11-14(22(24,25)26)6-9-18(17)23/h2-3,6,9-11,13,15H,4-5,7-8,12H2,1H3,(H,28,30)(H,29,32)
InChIKeyICRNXNAIIYYSIW-UHFFFAOYSA-N
XLogP5.04
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-N-[4-[[(1-methylbenzimidazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186810
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341429
2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53341170
2-chloro-N-[4-[(3,4-dimethylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53358855
[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186857
2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 58317364) is 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is Cn1nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc21.
What is the InChIKey of 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is ICRNXNAIIYYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O/c1-31-20-16(3-2-10-27-20)19(30-31)28-12-13-4-7-15(8-5-13)29-21(32)17-11-14(22(24,25)26)6-9-18(17)23/h2-3,6,9-11,13,15H,4-5,7-8,12H2,1H3,(H,28,30)(H,29,32).
What are the key properties of 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 465.91 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).