3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C24H26ClN7O3 — CID 162381308

IUPAC3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO
InChIInChI=1S/C24H26ClN7O3/c1-4-21(34)31-11-15(9-16(31)12-33)32-24(27-3)22(23(26)35)18(29-32)7-6-14-8-19-20(10-17(14)25)30(5-2)13-28-19/h4,8,10,13,15-16,27,33H,1,5,9,11-12H2,2-3H3,(H2,26,35)/t15-,16+/m0/s1
InChIKeyVIJVVOJHTFPJPH-JKSUJKDBSA-N
MW495.97 g/mol
LogP1.77
Rot. Bonds6

About 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381308) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381308
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO
InChIInChI=1S/C24H26ClN7O3/c1-4-21(34)31-11-15(9-16(31)12-33)32-24(27-3)22(23(26)35)18(29-32)7-6-14-8-19-20(10-17(14)25)30(5-2)13-28-19/h4,8,10,13,15-16,27,33H,1,5,9,11-12H2,2-3H3,(H2,26,35)/t15-,16+/m0/s1
InChIKeyVIJVVOJHTFPJPH-JKSUJKDBSA-N
XLogP1.77
TPSA131.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 51.77
H-Bond Donors ≤ 53
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-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381308) is 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1CO.
What is the InChIKey of 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is VIJVVOJHTFPJPH-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-4-21(34)31-11-15(9-16(31)12-33)32-24(27-3)22(23(26)35)18(29-32)7-6-14-8-19-20(10-17(14)25)30(5-2)13-28-19/h4,8,10,13,15-16,27,33H,1,5,9,11-12H2,2-3H3,(H2,26,35)/t15-,16+/m0/s1.
What are the key properties of 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(hydroxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).