2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

C23H17F3N6O — CID 157037895

IUPAC2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NCc4ccncn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H17F3N6O/c1-31-12-19-18-10-14(22(33)28-11-16-8-9-27-13-29-16)2-7-20(18)32(21(19)30-31)17-5-3-15(4-6-17)23(24,25)26/h2-10,12-13H,11H2,1H3,(H,28,33)
InChIKeyQVGIRUALDXCMOP-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.26
Rot. Bonds4

About 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 157037895) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID157037895
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NCc4ccncn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C23H17F3N6O/c1-31-12-19-18-10-14(22(33)28-11-16-8-9-27-13-29-16)2-7-20(18)32(21(19)30-31)17-5-3-15(4-6-17)23(24,25)26/h2-10,12-13H,11H2,1H3,(H,28,33)
InChIKeyQVGIRUALDXCMOP-UHFFFAOYSA-N
XLogP4.26
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
N-[(3-ethyl-5-methyltriazol-4-yl)methyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838263
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
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
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-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-methylimidazol-2-yl)methyl]-4-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[3,4-b]indole-7-carboxamide
CID 157037031
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
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390
2-(pyridin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 168788059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 157037895) is 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is Cn1cc2c3cc(C(=O)NCc4ccncn4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is QVGIRUALDXCMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-31-12-19-18-10-14(22(33)28-11-16-8-9-27-13-29-16)2-7-20(18)32(21(19)30-31)17-5-3-15(4-6-17)23(24,25)26/h2-10,12-13H,11H2,1H3,(H,28,33).
What are the key properties of 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).