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

C26H29N7O3 — CID 162381926

IUPAC3-[2-(1-cyclopropylbenzimidazol-5-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#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29N7O3/c1-4-23(34)31-13-18(12-19(31)14-36-3)33-26(28-2)24(25(27)35)20(30-33)9-5-16-6-10-22-21(11-16)29-15-32(22)17-7-8-17/h4,6,10-11,15,17-19,28H,1,7-8,12-14H2,2-3H3,(H2,27,35)/t18-,19+/m0/s1
InChIKeyCJVVXRNKGDZSSX-RBUKOAKNSA-N
MW487.56 g/mol
LogP2.08
Rot. Bonds7

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

3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381926) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381926
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name3-[2-(1-cyclopropylbenzimidazol-5-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#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H29N7O3/c1-4-23(34)31-13-18(12-19(31)14-36-3)33-26(28-2)24(25(27)35)20(30-33)9-5-16-6-10-22-21(11-16)29-15-32(22)17-7-8-17/h4,6,10-11,15,17-19,28H,1,7-8,12-14H2,2-3H3,(H2,27,35)/t18-,19+/m0/s1
InChIKeyCJVVXRNKGDZSSX-RBUKOAKNSA-N
XLogP2.08
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381926) is 3-[2-(1-cyclopropylbenzimidazol-5-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-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1-cyclopropylbenzimidazol-5-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#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is CJVVXRNKGDZSSX-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-4-23(34)31-13-18(12-19(31)14-36-3)33-26(28-2)24(25(27)35)20(30-33)9-5-16-6-10-22-21(11-16)29-15-32(22)17-7-8-17/h4,6,10-11,15,17-19,28H,1,7-8,12-14H2,2-3H3,(H2,27,35)/t18-,19+/m0/s1.
What are the key properties of 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).