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

C21H19F3N4O2 — CID 166838335

IUPACN-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESC[C@H](CO)NC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-12(11-29)25-20(30)13-3-8-18-16(9-13)17-10-27(2)26-19(17)28(18)15-6-4-14(5-7-15)21(22,23)24/h3-10,12,29H,11H2,1-2H3,(H,25,30)/t12-/m1/s1
InChIKeyNUACNHUNEORTAV-GFCCVEGCSA-N
MW416.40 g/mol
LogP3.65
Rot. Bonds4

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

N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (PubChem CID 166838335) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
PubChem CID166838335
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
SMILESC[C@H](CO)NC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N4O2/c1-12(11-29)25-20(30)13-3-8-18-16(9-13)17-10-27(2)26-19(17)28(18)15-6-4-14(5-7-15)21(22,23)24/h3-10,12,29H,11H2,1-2H3,(H,25,30)/t12-/m1/s1
InChIKeyNUACNHUNEORTAV-GFCCVEGCSA-N
XLogP3.65
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide (CID 166838335) is N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is C[C@H](CO)NC(=O)c1ccc2c(c1)c1cn(C)nc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
The InChIKey is NUACNHUNEORTAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-12(11-29)25-20(30)13-3-8-18-16(9-13)17-10-27(2)26-19(17)28(18)15-6-4-14(5-7-15)21(22,23)24/h3-10,12,29H,11H2,1-2H3,(H,25,30)/t12-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide?
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide has a molecular weight of 416.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide is sourced from PubChem (CID 166838335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).