4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid

C26H23F3N6O3 — CID 155850403

IUPAC4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1c2ccccc2c2c1cc(C(=O)NCc1cccnc1)n2-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N6O.C2HF3O2/c1-16(2)29-19-9-4-3-8-18(19)22-20(29)13-21(30(22)24-26-11-6-12-27-24)23(31)28-15-17-7-5-10-25-14-17;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyVBARXEREOUOTIK-UHFFFAOYSA-N
MW524.50 g/mol
LogP4.91
Rot. Bonds5

About 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid

4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850403) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850403
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1c2ccccc2c2c1cc(C(=O)NCc1cccnc1)n2-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22N6O.C2HF3O2/c1-16(2)29-19-9-4-3-8-18(19)22-20(29)13-21(30(22)24-26-11-6-12-27-24)23(31)28-15-17-7-5-10-25-14-17;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,28,31);(H,6,7)
InChIKeyVBARXEREOUOTIK-UHFFFAOYSA-N
XLogP4.91
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441976
1-methyl-4-propan-2-yl-N-(2-pyridin-2-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155838473
N-(3-fluorophenyl)-4-propan-2-yl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97407117
(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829058
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441870
4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857389
1,4-dimethyl-N-(2-pyridin-3-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide
CID 97441793
2-(pyridin-3-ylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 19154891
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
3-methoxy-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 100830411
N-(2,4-difluorophenyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97385191
3-benzoyl-N-(pyridin-3-ylmethyl)-1,2,4,5-tetrahydropyrrolo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155865947

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850403) is 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1cccnc1)n2-c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VBARXEREOUOTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O.C2HF3O2/c1-16(2)29-19-9-4-3-8-18(19)22-20(29)13-21(30(22)24-26-11-6-12-27-24)23(31)28-15-17-7-5-10-25-14-17;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,28,31);(H,6,7).
What are the key properties of 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).