3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile

C30H23ClFN5OS — CID 118127856

IUPAC3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3nc(-c4cccc(C#N)c4)sc3-c3ccc(F)cc3)nc12
InChIInChI=1S/C30H23ClFN5OS/c1-17-22(31)11-12-23-24(17)36-29(34-23)30(2)13-4-14-37(30)28(38)25-26(19-7-9-21(32)10-8-19)39-27(35-25)20-6-3-5-18(15-20)16-33/h3,5-12,15H,4,13-14H2,1-2H3,(H,34,36)/t30-/m0/s1
InChIKeyRGQDQGMCUZKIIP-PMERELPUSA-N
MW556.07 g/mol
LogP7.48
Rot. Bonds4

About 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile

3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile (PubChem CID 118127856) has the molecular formula C30H23ClFN5OS and a molecular weight of 556.07 g/mol. Its IUPAC name is 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile
PubChem CID118127856
Molecular FormulaC30H23ClFN5OS
Molecular Weight556.07 g/mol
Exact Mass555.13
IUPAC Name3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile
SMILESCc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3nc(-c4cccc(C#N)c4)sc3-c3ccc(F)cc3)nc12
InChIInChI=1S/C30H23ClFN5OS/c1-17-22(31)11-12-23-24(17)36-29(34-23)30(2)13-4-14-37(30)28(38)25-26(19-7-9-21(32)10-8-19)39-27(35-25)20-6-3-5-18(15-20)16-33/h3,5-12,15H,4,13-14H2,1-2H3,(H,34,36)/t30-/m0/s1
InChIKeyRGQDQGMCUZKIIP-PMERELPUSA-N
XLogP7.48
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile with MolForge

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Related Compounds

US9732075, Example 6.120
CID 118126998
US9732075, Example 6.112
CID 118127042
US9732075, Example 4.67
CID 118127378
US9732075, Example 4.70
CID 118127643
US9732075, Example 6.125
CID 118127660
1-[2-[4-[4-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 71680472
US9732075, Example 1.113
CID 72694278
US9732075, Example 2.9
CID 72694684
US9732075, Example 5.210
CID 72695204
US9732075, Example 5.230
CID 118126990
US9732075, Example 4.23
CID 118127002
US9732075, Example 4.153
CID 118127006

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile (CID 118127856) is 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile is Cc1c(Cl)ccc2[nH]c([C@]3(C)CCCN3C(=O)c3nc(-c4cccc(C#N)c4)sc3-c3ccc(F)cc3)nc12.
What is the InChIKey of 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is RGQDQGMCUZKIIP-PMERELPUSA-N. The full InChI is InChI=1S/C30H23ClFN5OS/c1-17-22(31)11-12-23-24(17)36-29(34-23)30(2)13-4-14-37(30)28(38)25-26(19-7-9-21(32)10-8-19)39-27(35-25)20-6-3-5-18(15-20)16-33/h3,5-12,15H,4,13-14H2,1-2H3,(H,34,36)/t30-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile?
3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 556.07 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidine-1-carbonyl]-5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 118127856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).