4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid

C27H29F3N6O3 — CID 155857389

IUPAC4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCCC1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O.C2HF3O2/c32-24(26-12-15-29-13-3-4-14-29)22-16-21-23(31(22)25-27-10-5-11-28-25)19-6-1-2-7-20(19)30(21)17-18-8-9-18;3-2(4,5)1(6)7/h1-2,5-7,10-11,16,18H,3-4,8-9,12-15,17H2,(H,26,32);(H,6,7)
InChIKeyNJVCFCWZUJRXDK-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.24
Rot. Bonds7

About 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid

4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857389) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155857389
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCN1CCCC1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O.C2HF3O2/c32-24(26-12-15-29-13-3-4-14-29)22-16-21-23(31(22)25-27-10-5-11-28-25)19-6-1-2-7-20(19)30(21)17-18-8-9-18;3-2(4,5)1(6)7/h1-2,5-7,10-11,16,18H,3-4,8-9,12-15,17H2,(H,26,32);(H,6,7)
InChIKeyNJVCFCWZUJRXDK-UHFFFAOYSA-N
XLogP4.24
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(cyclopropylmethyl)-1-methyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155851614
4-(cyclopropylmethyl)-N-(3-morpholin-4-ylpropyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361473
4-(cyclopropylmethyl)-N-(3-ethoxypropyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361469
1,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155838455
N-butyl-4-(cyclopropylmethyl)-N-ethyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361470
4-(cyclopropylmethyl)-1-methyl-N-propylpyrrolo[3,2-b]indole-2-carboxamide
CID 97407118
4-(cyclopropylmethyl)-1-methyl-N-pyridin-3-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853691
[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838905
N-cyclopropyl-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441846
4-methyl-N-(2-pyridin-2-ylethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441858
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCCC1)c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NJVCFCWZUJRXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O.C2HF3O2/c32-24(26-12-15-29-13-3-4-14-29)22-16-21-23(31(22)25-27-10-5-11-28-25)19-6-1-2-7-20(19)30(21)17-18-8-9-18;3-2(4,5)1(6)7/h1-2,5-7,10-11,16,18H,3-4,8-9,12-15,17H2,(H,26,32);(H,6,7).
What are the key properties of 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).