2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

C29H25F3N6O2 — CID 146162152

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-c4ccnc5ccccc45)ccnc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)26-25-21(19-11-13-34-23-4-2-1-3-20(19)23)12-14-35-28(25)38(37-26)17-7-10-22(27(33)40)24(15-17)36-16-5-8-18(39)9-6-16/h1-4,7,10-16,18,36,39H,5-6,8-9H2,(H2,33,40)
InChIKeyKXDVRUALSXZERA-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.47
Rot. Bonds5

About 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide

2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 146162152) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
PubChem CID146162152
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
SMILESNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-c4ccnc5ccccc45)ccnc32)cc1NC1CCC(O)CC1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)26-25-21(19-11-13-34-23-4-2-1-3-20(19)23)12-14-35-28(25)38(37-26)17-7-10-22(27(33)40)24(15-17)36-16-5-8-18(39)9-6-16/h1-4,7,10-16,18,36,39H,5-6,8-9H2,(H2,33,40)
InChIKeyKXDVRUALSXZERA-UHFFFAOYSA-N
XLogP5.47
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[4,3-c]pyridin-1-yl)benzamide
CID 49871894
2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 49871895
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49871988
2-phenyl-4-[(1-phenylpyrazolo[5,4-b]pyridin-3-yl)amino]-7,8-dihydro-6H-1,6-naphthyridin-5-one
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2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(5,6,7,8-tetrahydroquinolin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500276
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(4-imidazol-1-ylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500939
2-[(4-Hydroxycyclohexyl)amino]-4-[4-(4-phenylimidazol-1-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 67500997
2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-pyridin-3-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 67501291
2-[(4-Hydroxycyclohexyl)amino]-4-(3-propan-2-yl-4-quinolin-3-ylpyrazolo[3,4-c]pyridin-1-yl)benzamide
CID 67502777
2-[(4-Hydroxycyclohexyl)amino]-4-[3-propan-2-yl-4-(4-pyridin-4-ylimidazol-1-yl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 117736689

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 146162152) is 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c(-c4ccnc5ccccc45)ccnc32)cc1NC1CCC(O)CC1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is KXDVRUALSXZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c30-29(31,32)26-25-21(19-11-13-34-23-4-2-1-3-20(19)23)12-14-35-28(25)38(37-26)17-7-10-22(27(33)40)24(15-17)36-16-5-8-18(39)9-6-16/h1-4,7,10-16,18,36,39H,5-6,8-9H2,(H2,33,40).
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 546.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-[4-quinolin-4-yl-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 146162152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).