[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone

C42H39F2N7O2S2 — CID 172536209

IUPAC[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
SMILESCc1nc(C)c(S(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1
InChIInChI=1S/C42H39F2N7O2S2/c1-27-42(54-28(2)46-27)55(53)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3
InChIKeyDRQSOIVSFQXGGO-UHFFFAOYSA-N
MW775.95 g/mol
LogP7.60
Rot. Bonds9

About [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone

[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone (PubChem CID 172536209) has the molecular formula C42H39F2N7O2S2 and a molecular weight of 775.95 g/mol. Its IUPAC name is [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
PubChem CID172536209
Molecular FormulaC42H39F2N7O2S2
Molecular Weight775.95 g/mol
Exact Mass775.26
IUPAC Name[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
SMILESCc1nc(C)c(S(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1
InChIInChI=1S/C42H39F2N7O2S2/c1-27-42(54-28(2)46-27)55(53)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3
InChIKeyDRQSOIVSFQXGGO-UHFFFAOYSA-N
XLogP7.60
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.95
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone with MolForge

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Related Compounds

[1-Benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone
CID 167477126
(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 154813890
(9S,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
CID 177677672
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[2-(3-phenylbutylamino)propanoylamino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 157277761
(2S)-N-(2-tert-butylsulfanyl-4-phenyl-1,3-thiazol-5-yl)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenyl-2-pyridin-4-yl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methyl-6-phenylheptanoyl)amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 159159529

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The IUPAC name of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone (CID 172536209) is [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The canonical SMILES for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone is Cc1nc(C)c(S(=O)n2cc(-c3ccc(C4CN(Cc5ccccc5)CC4C(=O)N4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cn3)nn2)s1.
What is the InChIKey of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
The InChIKey is DRQSOIVSFQXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N7O2S2/c1-27-42(54-28(2)46-27)55(53)51-26-39(47-48-51)38-17-12-33(22-45-38)36-24-49(23-29-6-4-3-5-7-29)25-37(36)41(52)50-20-18-32(19-21-50)40(30-8-13-34(43)14-9-30)31-10-15-35(44)16-11-31/h3-17,22,26,36-37H,18-21,23-25H2,1-2H3.
What are the key properties of [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone?
[1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone has a molecular weight of 775.95 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-4-[6-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfinyl]triazol-4-yl]-3-pyridinyl]pyrrolidin-3-yl]-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 172536209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).