(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide

C26H29ClF2N6O3S — CID 59543510

IUPAC(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C26H29ClF2N6O3S/c1-16-9-23(35(32-16)17-3-2-4-17)34-12-19(11-21(34)24(36)31-25(13-30)7-8-25)39(37,38)22-6-5-18(10-20(22)27)33-14-26(28,29)15-33/h5-6,9-10,17,19,21H,2-4,7-8,11-12,14-15H2,1H3,(H,31,36)/t19-,21+/m1/s1
InChIKeyHZTLZQFINJALAW-CTNGQTDRSA-N
MW579.07 g/mol
LogP3.62
Rot. Bonds7

About (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide (PubChem CID 59543510) has the molecular formula C26H29ClF2N6O3S and a molecular weight of 579.07 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
PubChem CID59543510
Molecular FormulaC26H29ClF2N6O3S
Molecular Weight579.07 g/mol
Exact Mass578.17
IUPAC Name(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1
InChIInChI=1S/C26H29ClF2N6O3S/c1-16-9-23(35(32-16)17-3-2-4-17)34-12-19(11-21(34)24(36)31-25(13-30)7-8-25)39(37,38)22-6-5-18(10-20(22)27)33-14-26(28,29)15-33/h5-6,9-10,17,19,21H,2-4,7-8,11-12,14-15H2,1H3,(H,31,36)/t19-,21+/m1/s1
InChIKeyHZTLZQFINJALAW-CTNGQTDRSA-N
XLogP3.62
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide (CID 59543510) is (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCC2)n1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
The InChIKey is HZTLZQFINJALAW-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H29ClF2N6O3S/c1-16-9-23(35(32-16)17-3-2-4-17)34-12-19(11-21(34)24(36)31-25(13-30)7-8-25)39(37,38)22-6-5-18(10-20(22)27)33-14-26(28,29)15-33/h5-6,9-10,17,19,21H,2-4,7-8,11-12,14-15H2,1H3,(H,31,36)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 579.07 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-(2-cyclobutyl-5-methylpyrazol-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).