(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C21H24N6O2 — CID 138491015

IUPAC(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn(C)c3)ccnc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-3-19(28)27-10-4-5-18(27)21(29)23-8-6-15-11-17-16(7-9-22-20(17)25-15)14-12-24-26(2)13-14/h3,7,9,11-13,18H,1,4-6,8,10H2,2H3,(H,22,25)(H,23,29)/t18-/m0/s1
InChIKeyMYVBEOAIEAODMH-SFHVURJKSA-N
MW392.46 g/mol
LogP1.80
Rot. Bonds6

About (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 138491015) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID138491015
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn(C)c3)ccnc2[nH]1
InChIInChI=1S/C21H24N6O2/c1-3-19(28)27-10-4-5-18(27)21(29)23-8-6-15-11-17-16(7-9-22-20(17)25-15)14-12-24-26(2)13-14/h3,7,9,11-13,18H,1,4-6,8,10H2,2H3,(H,22,25)(H,23,29)/t18-/m0/s1
InChIKeyMYVBEOAIEAODMH-SFHVURJKSA-N
XLogP1.80
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide 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 (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 138491015) is (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn(C)c3)ccnc2[nH]1.
What is the InChIKey of (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is MYVBEOAIEAODMH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-3-19(28)27-10-4-5-18(27)21(29)23-8-6-15-11-17-16(7-9-22-20(17)25-15)14-12-24-26(2)13-14/h3,7,9,11-13,18H,1,4-6,8,10H2,2H3,(H,22,25)(H,23,29)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138491015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).