4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C30H30ClFN6O4S — CID 123704453

IUPAC4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCc1cnc(C2(C(=O)N3CC(S(=O)(=O)c4ccc(-c5cnn(C)c5)cc4Cl)CC3C(=O)NC3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C30H30ClFN6O4S/c1-3-18-10-23(32)26(34-13-18)30(8-9-30)28(40)38-16-21(12-24(38)27(39)36-29(17-33)6-7-29)43(41,42)25-5-4-19(11-22(25)31)20-14-35-37(2)15-20/h4-5,10-11,13-15,21,24H,3,6-9,12,16H2,1-2H3,(H,36,39)
InChIKeyRZCUUFDJPJKGRN-UHFFFAOYSA-N
MW625.13 g/mol
LogP3.48
Rot. Bonds8

About 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 123704453) has the molecular formula C30H30ClFN6O4S and a molecular weight of 625.13 g/mol. Its IUPAC name is 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID123704453
Molecular FormulaC30H30ClFN6O4S
Molecular Weight625.13 g/mol
Exact Mass624.17
IUPAC Name4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCCc1cnc(C2(C(=O)N3CC(S(=O)(=O)c4ccc(-c5cnn(C)c5)cc4Cl)CC3C(=O)NC3(C#N)CC3)CC2)c(F)c1
InChIInChI=1S/C30H30ClFN6O4S/c1-3-18-10-23(32)26(34-13-18)30(8-9-30)28(40)38-16-21(12-24(38)27(39)36-29(17-33)6-7-29)43(41,42)25-5-4-19(11-22(25)31)20-14-35-37(2)15-20/h4-5,10-11,13-15,21,24H,3,6-9,12,16H2,1-2H3,(H,36,39)
InChIKeyRZCUUFDJPJKGRN-UHFFFAOYSA-N
XLogP3.48
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.13
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 123704453) is 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is CCc1cnc(C2(C(=O)N3CC(S(=O)(=O)c4ccc(-c5cnn(C)c5)cc4Cl)CC3C(=O)NC3(C#N)CC3)CC2)c(F)c1.
What is the InChIKey of 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is RZCUUFDJPJKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4S/c1-3-18-10-23(32)26(34-13-18)30(8-9-30)28(40)38-16-21(12-24(38)27(39)36-29(17-33)6-7-29)43(41,42)25-5-4-19(11-22(25)31)20-14-35-37(2)15-20/h4-5,10-11,13-15,21,24H,3,6-9,12,16H2,1-2H3,(H,36,39).
What are the key properties of 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 625.13 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(5-ethyl-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123704453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).