2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

C25H20F3N7O — CID 157038007

IUPAC2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NC4CN(c5ccncn5)C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H20F3N7O/c1-33-13-20-19-10-15(24(36)31-17-11-34(12-17)22-8-9-29-14-30-22)2-7-21(19)35(23(20)32-33)18-5-3-16(4-6-18)25(26,27)28/h2-10,13-14,17H,11-12H2,1H3,(H,31,36)
InChIKeyYSEYYDOBIKUYTL-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.94
Rot. Bonds4

About 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 157038007) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID157038007
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC Name2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NC4CN(c5ccncn5)C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H20F3N7O/c1-33-13-20-19-10-15(24(36)31-17-11-34(12-17)22-8-9-29-14-30-22)2-7-21(19)35(23(20)32-33)18-5-3-16(4-6-18)25(26,27)28/h2-10,13-14,17H,11-12H2,1H3,(H,31,36)
InChIKeyYSEYYDOBIKUYTL-UHFFFAOYSA-N
XLogP3.94
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037895
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
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-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037524
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
N-[(3R,4R)-4-methoxyoxan-3-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 168788000
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
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
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 157038007) is 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is Cn1cc2c3cc(C(=O)NC4CN(c5ccncn5)C4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is YSEYYDOBIKUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-33-13-20-19-10-15(24(36)31-17-11-34(12-17)22-8-9-29-14-30-22)2-7-21(19)35(23(20)32-33)18-5-3-16(4-6-18)25(26,27)28/h2-10,13-14,17H,11-12H2,1H3,(H,31,36).
What are the key properties of 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 491.48 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157038007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).