3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C32H32ClFN4O3S — CID 23912282

IUPAC3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C(N)=O)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H32ClFN4O3S/c1-17-23(29(33)37(5)36-17)26-25(28(39)22-10-7-15-42-22)24(18-11-13-20(14-12-18)32(2,3)4)27(30(35)40)38(26)31(41)19-8-6-9-21(34)16-19/h6-16,24-27H,1-5H3,(H2,35,40)
InChIKeyVSGIHXCAAMGYAK-UHFFFAOYSA-N
MW607.15 g/mol
LogP6.21
Rot. Bonds6

About 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 23912282) has the molecular formula C32H32ClFN4O3S and a molecular weight of 607.15 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID23912282
Molecular FormulaC32H32ClFN4O3S
Molecular Weight607.15 g/mol
Exact Mass606.19
IUPAC Name3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C(N)=O)N1C(=O)c1cccc(F)c1
InChIInChI=1S/C32H32ClFN4O3S/c1-17-23(29(33)37(5)36-17)26-25(28(39)22-10-7-15-42-22)24(18-11-13-20(14-12-18)32(2,3)4)27(30(35)40)38(26)31(41)19-8-6-9-21(34)16-19/h6-16,24-27H,1-5H3,(H2,35,40)
InChIKeyVSGIHXCAAMGYAK-UHFFFAOYSA-N
XLogP6.21
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.15
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 23912282) is 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1nn(C)c(Cl)c1C1C(C(=O)c2cccs2)C(c2ccc(C(C)(C)C)cc2)C(C(N)=O)N1C(=O)c1cccc(F)c1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VSGIHXCAAMGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O3S/c1-17-23(29(33)37(5)36-17)26-25(28(39)22-10-7-15-42-22)24(18-11-13-20(14-12-18)32(2,3)4)27(30(35)40)38(26)31(41)19-8-6-9-21(34)16-19/h6-16,24-27H,1-5H3,(H2,35,40).
What are the key properties of 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 607.15 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-fluorobenzoyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 23912282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).