4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline

C29H33F2N3OS — CID 134202810

IUPAC4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline
SMILESCC(CCC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1)c1ccnc2cc(S(C)=O)ccc12
InChIInChI=1S/C29H33F2N3OS/c1-18(21-14-16-32-25-17-20(36(4)35)9-10-22(21)25)13-15-29(2,3)28-33-24-12-11-23(30)26(31)27(24)34(28)19-7-5-6-8-19/h9-12,14,16-19H,5-8,13,15H2,1-4H3
InChIKeyPNOKJQIAPUMCTA-UHFFFAOYSA-N
MW509.67 g/mol
LogP7.58
Rot. Bonds7

About 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline

4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline (PubChem CID 134202810) has the molecular formula C29H33F2N3OS and a molecular weight of 509.67 g/mol. Its IUPAC name is 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline.

Molecular Properties

Compound Name4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline
PubChem CID134202810
Molecular FormulaC29H33F2N3OS
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline
SMILESCC(CCC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1)c1ccnc2cc(S(C)=O)ccc12
InChIInChI=1S/C29H33F2N3OS/c1-18(21-14-16-32-25-17-20(36(4)35)9-10-22(21)25)13-15-29(2,3)28-33-24-12-11-23(30)26(31)27(24)34(28)19-7-5-6-8-19/h9-12,14,16-19H,5-8,13,15H2,1-4H3
InChIKeyPNOKJQIAPUMCTA-UHFFFAOYSA-N
XLogP7.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline?
The IUPAC name of 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline (CID 134202810) is 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline.
What is the SMILES notation for 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline?
The canonical SMILES for 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline is CC(CCC(C)(C)c1nc2ccc(F)c(F)c2n1C1CCCC1)c1ccnc2cc(S(C)=O)ccc12.
What is the InChIKey of 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline?
The InChIKey is PNOKJQIAPUMCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3OS/c1-18(21-14-16-32-25-17-20(36(4)35)9-10-22(21)25)13-15-29(2,3)28-33-24-12-11-23(30)26(31)27(24)34(28)19-7-5-6-8-19/h9-12,14,16-19H,5-8,13,15H2,1-4H3.
What are the key properties of 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline?
4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline has a molecular weight of 509.67 g/mol, XLogP of 7.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-cyclopentyl-6,7-difluorobenzimidazol-2-yl)-5-methylhexan-2-yl]-7-methylsulfinylquinoline is sourced from PubChem (CID 134202810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).