2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

C25H21F3N6O — CID 157037524

IUPAC2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NC4CCc5cn[nH]c5C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H21F3N6O/c1-33-13-20-19-10-14(24(35)30-17-6-2-15-12-29-31-21(15)11-17)3-9-22(19)34(23(20)32-33)18-7-4-16(5-8-18)25(26,27)28/h3-5,7-10,12-13,17H,2,6,11H2,1H3,(H,29,31)(H,30,35)
InChIKeySIMOYYSHMOCLNN-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.55
Rot. Bonds3

About 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 157037524) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID157037524
Molecular FormulaC25H21F3N6O
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NC4CCc5cn[nH]c5C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H21F3N6O/c1-33-13-20-19-10-14(24(35)30-17-6-2-15-12-29-31-21(15)11-17)3-9-22(19)34(23(20)32-33)18-7-4-16(5-8-18)25(26,27)28/h3-5,7-10,12-13,17H,2,6,11H2,1H3,(H,29,31)(H,30,35)
InChIKeySIMOYYSHMOCLNN-UHFFFAOYSA-N
XLogP4.55
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157038007
N-[(3R,4R)-4-methoxyoxan-3-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 168788000
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037743
2-methyl-N-[1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037122
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
2-hydroxy-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-(trifluoromethyl)benzamide
CID 122138635
tert-butyl N-[2-[2-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 157037407
[2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]methanone
CID 157037723
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
N,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
CID 157038074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 157037524) is 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is Cn1cc2c3cc(C(=O)NC4CCc5cn[nH]c5C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is SIMOYYSHMOCLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c1-33-13-20-19-10-14(24(35)30-17-6-2-15-12-29-31-21(15)11-17)3-9-22(19)34(23(20)32-33)18-7-4-16(5-8-18)25(26,27)28/h3-5,7-10,12-13,17H,2,6,11H2,1H3,(H,29,31)(H,30,35).
What are the key properties of 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157037524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).