3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C27H30ClN7O3 — CID 168927572

IUPAC3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CCC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30ClN7O3/c1-4-24(36)33-14-17(12-18(33)15-38-3)35-27(30-2)25(26(29)37)22(32-35)10-8-19-20-13-31-34(16-6-5-7-16)23(20)11-9-21(19)28/h4,9,11,13,16-18,30H,1,5-7,12,14-15H2,2-3H3,(H2,29,37)/t17-,18+/m0/s1
InChIKeyGSJDSAAPQUJFPG-ZWKOTPCHSA-N
MW536.04 g/mol
LogP3.13
Rot. Bonds7

About 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 168927572) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID168927572
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CCC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H30ClN7O3/c1-4-24(36)33-14-17(12-18(33)15-38-3)35-27(30-2)25(26(29)37)22(32-35)10-8-19-20-13-31-34(16-6-5-7-16)23(20)11-9-21(19)28/h4,9,11,13,16-18,30H,1,5-7,12,14-15H2,2-3H3,(H2,29,37)/t17-,18+/m0/s1
InChIKeyGSJDSAAPQUJFPG-ZWKOTPCHSA-N
XLogP3.13
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-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 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 168927572) is 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3c(Cl)ccc4c3cnn4C3CCC3)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is GSJDSAAPQUJFPG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-4-24(36)33-14-17(12-18(33)15-38-3)35-27(30-2)25(26(29)37)22(32-35)10-8-19-20-13-31-34(16-6-5-7-16)23(20)11-9-21(19)28/h4,9,11,13,16-18,30H,1,5-7,12,14-15H2,2-3H3,(H2,29,37)/t17-,18+/m0/s1.
What are the key properties of 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1-cyclobutylindazol-4-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168927572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).