2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid

C31H34N6O3 — CID 68999051

IUPAC2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(N)cc2)n1)C(=O)O
InChIInChI=1S/C31H34N6O3/c1-31(2,3)19-36(30(39)40)13-14-37-17-26(28(35-37)21-7-9-23(32)10-8-21)24-11-12-33-29-25(24)16-27(34-29)22-6-4-5-20(15-22)18-38/h4-12,15-17,38H,13-14,18-19,32H2,1-3H3,(H,33,34)(H,39,40)
InChIKeyNUASFAAAKJXQLB-UHFFFAOYSA-N
MW538.65 g/mol
LogP5.86
Rot. Bonds8

About 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid

2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 68999051) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID68999051
Molecular FormulaC31H34N6O3
Molecular Weight538.65 g/mol
Exact Mass538.27
IUPAC Name2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(N)cc2)n1)C(=O)O
InChIInChI=1S/C31H34N6O3/c1-31(2,3)19-36(30(39)40)13-14-37-17-26(28(35-37)21-7-9-23(32)10-8-21)24-11-12-33-29-25(24)16-27(34-29)22-6-4-5-20(15-22)18-38/h4-12,15-17,38H,13-14,18-19,32H2,1-3H3,(H,33,34)(H,39,40)
InChIKeyNUASFAAAKJXQLB-UHFFFAOYSA-N
XLogP5.86
TPSA133.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid (CID 68999051) is 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(CCn1cc(-c2ccnc3[nH]c(-c4cccc(CO)c4)cc23)c(-c2ccc(N)cc2)n1)C(=O)O.
What is the InChIKey of 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is NUASFAAAKJXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-31(2,3)19-36(30(39)40)13-14-37-17-26(28(35-37)21-7-9-23(32)10-8-21)24-11-12-33-29-25(24)16-27(34-29)22-6-4-5-20(15-22)18-38/h4-12,15-17,38H,13-14,18-19,32H2,1-3H3,(H,33,34)(H,39,40).
What are the key properties of 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid?
2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 538.65 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)-4-[2-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]ethyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 68999051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).