[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

C24H23ClF2N2OS — CID 134273160

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C24H23ClF2N2OS/c1-23(2,3)21-12-15(6-8-28-21)20-11-17(13-31-20)18-5-4-16(10-19(18)25)22(30)29-9-7-24(26,27)14-29/h4-6,8,10-13H,7,9,14H2,1-3H3
InChIKeyOZFIRYFMXBLEKH-UHFFFAOYSA-N
MW460.98 g/mol
LogP6.91
Rot. Bonds3

About [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 134273160) has the molecular formula C24H23ClF2N2OS and a molecular weight of 460.98 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID134273160
Molecular FormulaC24H23ClF2N2OS
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C24H23ClF2N2OS/c1-23(2,3)21-12-15(6-8-28-21)20-11-17(13-31-20)18-5-4-16(10-19(18)25)22(30)29-9-7-24(26,27)14-29/h4-6,8,10-13H,7,9,14H2,1-3H3
InChIKeyOZFIRYFMXBLEKH-UHFFFAOYSA-N
XLogP6.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
(2-tert-butyl-4-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 155245200
tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]-(3,4-dihydro-2H-1,8-naphthyridin-1-yl)methanone
CID 134273190
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
CID 160799510
CID 160799510
[3-chloro-4-[5-[2-(3-methylbutyl)pyrazol-3-yl]thiophen-3-yl]phenyl]-morpholin-4-ylmethanone
CID 134273225

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 134273160) is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC(F)(F)C4)cc3Cl)cs2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is OZFIRYFMXBLEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2OS/c1-23(2,3)21-12-15(6-8-28-21)20-11-17(13-31-20)18-5-4-16(10-19(18)25)22(30)29-9-7-24(26,27)14-29/h4-6,8,10-13H,7,9,14H2,1-3H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 460.98 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 134273160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).