1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile

C30H33ClF2N6O3S — CID 162562118

IUPAC1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(O)NC2(C#N)CC2)n(CCc2ccccc2)n1
InChIInChI=1S/C30H33ClF2N6O3S/c1-20-13-27(39(36-20)12-9-21-5-3-2-4-6-21)38-16-23(15-25(38)28(40)35-29(17-34)10-11-29)43(41,42)26-8-7-22(14-24(26)31)37-18-30(32,33)19-37/h2-8,13-14,23,25,28,35,40H,9-12,15-16,18-19H2,1H3/t23-,25+,28?/m1/s1
InChIKeyQKBOLTXJSTUPBD-WBUDJUEKSA-N
MW631.15 g/mol
LogP3.93
Rot. Bonds10

About 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile

1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile (PubChem CID 162562118) has the molecular formula C30H33ClF2N6O3S and a molecular weight of 631.15 g/mol. Its IUPAC name is 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile
PubChem CID162562118
Molecular FormulaC30H33ClF2N6O3S
Molecular Weight631.15 g/mol
Exact Mass630.20
IUPAC Name1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(O)NC2(C#N)CC2)n(CCc2ccccc2)n1
InChIInChI=1S/C30H33ClF2N6O3S/c1-20-13-27(39(36-20)12-9-21-5-3-2-4-6-21)38-16-23(15-25(38)28(40)35-29(17-34)10-11-29)43(41,42)26-8-7-22(14-24(26)31)37-18-30(32,33)19-37/h2-8,13-14,23,25,28,35,40H,9-12,15-16,18-19H2,1H3/t23-,25+,28?/m1/s1
InChIKeyQKBOLTXJSTUPBD-WBUDJUEKSA-N
XLogP3.93
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.15
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile (CID 162562118) is 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile is Cc1cc(N2C[C@H](S(=O)(=O)c3ccc(N4CC(F)(F)C4)cc3Cl)C[C@H]2C(O)NC2(C#N)CC2)n(CCc2ccccc2)n1.
What is the InChIKey of 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile?
The InChIKey is QKBOLTXJSTUPBD-WBUDJUEKSA-N. The full InChI is InChI=1S/C30H33ClF2N6O3S/c1-20-13-27(39(36-20)12-9-21-5-3-2-4-6-21)38-16-23(15-25(38)28(40)35-29(17-34)10-11-29)43(41,42)26-8-7-22(14-24(26)31)37-18-30(32,33)19-37/h2-8,13-14,23,25,28,35,40H,9-12,15-16,18-19H2,1H3/t23-,25+,28?/m1/s1.
What are the key properties of 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile?
1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile has a molecular weight of 631.15 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2S,4R)-4-[2-chloro-4-(3,3-difluoroazetidin-1-yl)phenyl]sulfonyl-1-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]pyrrolidin-2-yl]-hydroxymethyl]amino]cyclopropane-1-carbonitrile is sourced from PubChem (CID 162562118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).