N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide

C27H22ClFN4O2 — CID 90413001

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
SMILESO=C1CC2(C1)CC(C(=O)Nc1cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn1)C2
InChIInChI=1S/C27H22ClFN4O2/c28-22-13-30-25(32-26(35)18-9-27(10-18)11-20(34)12-27)8-21(22)17-4-5-23-24(7-17)33(15-31-23)14-16-2-1-3-19(29)6-16/h1-8,13,15,18H,9-12,14H2,(H,30,32,35)
InChIKeyNRWQRLYYYQQFBT-UHFFFAOYSA-N
MW488.95 g/mol
LogP5.64
Rot. Bonds5

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide (PubChem CID 90413001) has the molecular formula C27H22ClFN4O2 and a molecular weight of 488.95 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
PubChem CID90413001
Molecular FormulaC27H22ClFN4O2
Molecular Weight488.95 g/mol
Exact Mass488.14
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
SMILESO=C1CC2(C1)CC(C(=O)Nc1cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn1)C2
InChIInChI=1S/C27H22ClFN4O2/c28-22-13-30-25(32-26(35)18-9-27(10-18)11-20(34)12-27)8-21(22)17-4-5-23-24(7-17)33(15-31-23)14-16-2-1-3-19(29)6-16/h1-8,13,15,18H,9-12,14H2,(H,30,32,35)
InChIKeyNRWQRLYYYQQFBT-UHFFFAOYSA-N
XLogP5.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.95
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide (CID 90413001) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide is O=C1CC2(C1)CC(C(=O)Nc1cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn1)C2.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide?
The InChIKey is NRWQRLYYYQQFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2/c28-22-13-30-25(32-26(35)18-9-27(10-18)11-20(34)12-27)8-21(22)17-4-5-23-24(7-17)33(15-31-23)14-16-2-1-3-19(29)6-16/h1-8,13,15,18H,9-12,14H2,(H,30,32,35).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 90413001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).