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

C25H26F3N7O3 — CID 162380620

IUPAC1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C25H26F3N7O3/c1-5-20(36)34-12-15(11-16(34)13-38-4)35-23(30-2)21(22(29)37)17(32-35)8-6-14-7-9-19-18(10-14)31-24(33(19)3)25(26,27)28/h5,7,9-10,15-16,30H,1,11-13H2,2-4H3,(H2,29,37)/t15-,16+/m0/s1
InChIKeyQEXITIDOFPTTAE-JKSUJKDBSA-N
MW529.52 g/mol
LogP2.30
Rot. Bonds6

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

1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide (PubChem CID 162380620) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide
PubChem CID162380620
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC Name1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C25H26F3N7O3/c1-5-20(36)34-12-15(11-16(34)13-38-4)35-23(30-2)21(22(29)37)17(32-35)8-6-14-7-9-19-18(10-14)31-24(33(19)3)25(26,27)28/h5,7,9-10,15-16,30H,1,11-13H2,2-4H3,(H2,29,37)/t15-,16+/m0/s1
InChIKeyQEXITIDOFPTTAE-JKSUJKDBSA-N
XLogP2.30
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 52.30
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 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide (CID 162380620) is 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide?
The InChIKey is QEXITIDOFPTTAE-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-5-20(36)34-12-15(11-16(34)13-38-4)35-23(30-2)21(22(29)37)17(32-35)8-6-14-7-9-19-18(10-14)31-24(33(19)3)25(26,27)28/h5,7,9-10,15-16,30H,1,11-13H2,2-4H3,(H2,29,37)/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide?
1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide has a molecular weight of 529.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162380620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).