(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide

C32H31FN4O2 — CID 157196712

IUPAC(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C32H31FN4O2/c1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2/h3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3/b4-3+/t21-,25+,28-/m1/s1
InChIKeyYIEDVUAZZSDPJZ-OBIFPXDHSA-N
MW522.62 g/mol
LogP6.35
Rot. Bonds7

About (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 157196712) has the molecular formula C32H31FN4O2 and a molecular weight of 522.62 g/mol. Its IUPAC name is (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID157196712
Molecular FormulaC32H31FN4O2
Molecular Weight522.62 g/mol
Exact Mass522.24
IUPAC Name(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1
InChIInChI=1S/C32H31FN4O2/c1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2/h3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3/b4-3+/t21-,25+,28-/m1/s1
InChIKeyYIEDVUAZZSDPJZ-OBIFPXDHSA-N
XLogP6.35
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 157196712) is (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(c3)ncn4C)cc2F)C(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)c1.
What is the InChIKey of (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YIEDVUAZZSDPJZ-OBIFPXDHSA-N. The full InChI is InChI=1S/C32H31FN4O2/c1-20(38)3-4-22-12-27(17-34-16-22)37(32(39)28-13-21-5-6-25(28)11-21)18-26-8-7-23(14-29(26)33)24-9-10-31-30(15-24)35-19-36(31)2/h3-4,7-10,12,14-17,19,21,25,28H,5-6,11,13,18H2,1-2H3/b4-3+/t21-,25+,28-/m1/s1.
What are the key properties of (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 522.62 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]methyl]-N-[5-[(E)-3-oxobut-1-enyl]-3-pyridinyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 157196712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).