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

C27H33N7O3 — CID 162380822

IUPAC3-[2-(1-tert-butylbenzimidazol-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)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H33N7O3/c1-7-23(35)32-14-18(13-19(32)15-37-6)34-26(29-5)24(25(28)36)20(31-34)10-8-17-9-11-22-21(12-17)30-16-33(22)27(2,3)4/h7,9,11-12,16,18-19,29H,1,13-15H2,2-6H3,(H2,28,36)/t18-,19+/m0/s1
InChIKeySMUWQHVFXRNAMW-RBUKOAKNSA-N
MW503.61 g/mol
LogP2.50
Rot. Bonds6

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

3-[2-(1-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380822) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[2-(1-tert-butylbenzimidazol-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-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162380822
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name3-[2-(1-tert-butylbenzimidazol-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)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C27H33N7O3/c1-7-23(35)32-14-18(13-19(32)15-37-6)34-26(29-5)24(25(28)36)20(31-34)10-8-17-9-11-22-21(12-17)30-16-33(22)27(2,3)4/h7,9,11-12,16,18-19,29H,1,13-15H2,2-6H3,(H2,28,36)/t18-,19+/m0/s1
InChIKeySMUWQHVFXRNAMW-RBUKOAKNSA-N
XLogP2.50
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 52.50
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-tert-butylbenzimidazol-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-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380822) is 3-[2-(1-tert-butylbenzimidazol-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-tert-butylbenzimidazol-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-tert-butylbenzimidazol-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)ncn4C(C)(C)C)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(1-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is SMUWQHVFXRNAMW-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-7-23(35)32-14-18(13-19(32)15-37-6)34-26(29-5)24(25(28)36)20(31-34)10-8-17-9-11-22-21(12-17)30-16-33(22)27(2,3)4/h7,9,11-12,16,18-19,29H,1,13-15H2,2-6H3,(H2,28,36)/t18-,19+/m0/s1.
What are the key properties of 3-[2-(1-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(1-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-tert-butylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).