3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H30FN7O3 — CID 162381285

IUPAC3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-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#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H30FN7O3/c1-6-23(35)32-12-17(10-18(32)13-37-5)34-26(29-4)24(25(28)36)20(31-34)8-7-16-9-21-22(11-19(16)27)33(14-30-21)15(2)3/h6,9,11,14-15,17-18,29H,1,10,12-13H2,2-5H3,(H2,28,36)/t17-,18+/m0/s1
InChIKeyVRWGJEGSNQCDOR-ZWKOTPCHSA-N
MW507.57 g/mol
LogP2.47
Rot. Bonds7

About 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381285) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381285
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-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#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C26H30FN7O3/c1-6-23(35)32-12-17(10-18(32)13-37-5)34-26(29-4)24(25(28)36)20(31-34)8-7-16-9-21-22(11-19(16)27)33(14-30-21)15(2)3/h6,9,11,14-15,17-18,29H,1,10,12-13H2,2-5H3,(H2,28,36)/t17-,18+/m0/s1
InChIKeyVRWGJEGSNQCDOR-ZWKOTPCHSA-N
XLogP2.47
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.47
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-(6-fluoro-1-propan-2-ylbenzimidazol-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-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381285) is 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-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-(6-fluoro-1-propan-2-ylbenzimidazol-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-(6-fluoro-1-propan-2-ylbenzimidazol-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#Cc3cc4ncn(C(C)C)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is VRWGJEGSNQCDOR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-6-23(35)32-12-17(10-18(32)13-37-5)34-26(29-4)24(25(28)36)20(31-34)8-7-16-9-21-22(11-19(16)27)33(14-30-21)15(2)3/h6,9,11,14-15,17-18,29H,1,10,12-13H2,2-5H3,(H2,28,36)/t17-,18+/m0/s1.
What are the key properties of 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-1-propan-2-ylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).