N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide

C24H21F3N6O — CID 157037964

IUPACN-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NCCCn4ccnc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C24H21F3N6O/c1-31-14-20-19-13-16(23(34)29-9-2-11-32-12-10-28-15-32)3-8-21(19)33(22(20)30-31)18-6-4-17(5-7-18)24(25,26)27/h3-8,10,12-15H,2,9,11H2,1H3,(H,29,34)
InChIKeyHVVZJMSSECPATA-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.55
Rot. Bonds6

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

N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 157037964) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID157037964
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESCn1cc2c3cc(C(=O)NCCCn4ccnc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C24H21F3N6O/c1-31-14-20-19-13-16(23(34)29-9-2-11-32-12-10-28-15-32)3-8-21(19)33(22(20)30-31)18-6-4-17(5-7-18)24(25,26)27/h3-8,10,12-15H,2,9,11H2,1H3,(H,29,34)
InChIKeyHVVZJMSSECPATA-UHFFFAOYSA-N
XLogP4.55
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
2-methyl-N-(1-pyrimidin-4-ylazetidin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157038007
N-[(3-ethyl-5-methyltriazol-4-yl)methyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838263
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
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
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,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 157037964) is N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is Cn1cc2c3cc(C(=O)NCCCn4ccnc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is HVVZJMSSECPATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-31-14-20-19-13-16(23(34)29-9-2-11-32-12-10-28-15-32)3-8-21(19)33(22(20)30-31)18-6-4-17(5-7-18)24(25,26)27/h3-8,10,12-15H,2,9,11H2,1H3,(H,29,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 466.47 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 157037964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).