1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea

C22H21N5O2 — CID 71554929

IUPAC1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccnc2[nH]ccc12)NC1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C22H21N5O2/c28-20(7-6-16-4-2-1-3-5-16)27-13-10-18(15-27)26-22(29)25-14-17-8-11-23-21-19(17)9-12-24-21/h1-5,8-9,11-12,18H,10,13-15H2,(H,23,24)(H2,25,26,29)
InChIKeyMRZCCAFLISDHBX-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.01
Rot. Bonds3

About 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea

1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea (PubChem CID 71554929) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea
PubChem CID71554929
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccnc2[nH]ccc12)NC1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C22H21N5O2/c28-20(7-6-16-4-2-1-3-5-16)27-13-10-18(15-27)26-22(29)25-14-17-8-11-23-21-19(17)9-12-24-21/h1-5,8-9,11-12,18H,10,13-15H2,(H,23,24)(H2,25,26,29)
InChIKeyMRZCCAFLISDHBX-UHFFFAOYSA-N
XLogP2.01
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea (CID 71554929) is 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea is O=C(NCc1ccnc2[nH]ccc12)NC1CCN(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea?
The InChIKey is MRZCCAFLISDHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-20(7-6-16-4-2-1-3-5-16)27-13-10-18(15-27)26-22(29)25-14-17-8-11-23-21-19(17)9-12-24-21/h1-5,8-9,11-12,18H,10,13-15H2,(H,23,24)(H2,25,26,29).
What are the key properties of 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea?
1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea has a molecular weight of 387.44 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-phenylprop-2-ynoyl)pyrrolidin-3-yl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea is sourced from PubChem (CID 71554929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).