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

C29H25ClF4N6O4S — CID 73294794

IUPAC(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(C(F)(F)F)cc5F)CC4)C3)c(Cl)c2)cn1
InChIInChI=1S/C29H25ClF4N6O4S/c1-39-13-17(11-37-39)16-2-3-23(20(30)8-16)45(43,44)19-10-22(25(41)38-27(15-35)4-5-27)40(14-19)26(42)28(6-7-28)24-21(31)9-18(12-36-24)29(32,33)34/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,38,41)/t19-,22+/m1/s1
InChIKeyACTMEZFPDCIVQO-KNQAVFIVSA-N
MW665.07 g/mol
LogP3.94
Rot. Bonds7

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

(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 73294794) has the molecular formula C29H25ClF4N6O4S and a molecular weight of 665.07 g/mol. Its IUPAC name is (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID73294794
Molecular FormulaC29H25ClF4N6O4S
Molecular Weight665.07 g/mol
Exact Mass664.13
IUPAC Name(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(C(F)(F)F)cc5F)CC4)C3)c(Cl)c2)cn1
InChIInChI=1S/C29H25ClF4N6O4S/c1-39-13-17(11-37-39)16-2-3-23(20(30)8-16)45(43,44)19-10-22(25(41)38-27(15-35)4-5-27)40(14-19)26(42)28(6-7-28)24-21(31)9-18(12-36-24)29(32,33)34/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,38,41)/t19-,22+/m1/s1
InChIKeyACTMEZFPDCIVQO-KNQAVFIVSA-N
XLogP3.94
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.07
LogP ≤ 53.94
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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 73294794) is (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(C(F)(F)F)cc5F)CC4)C3)c(Cl)c2)cn1.
What is the InChIKey of (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is ACTMEZFPDCIVQO-KNQAVFIVSA-N. The full InChI is InChI=1S/C29H25ClF4N6O4S/c1-39-13-17(11-37-39)16-2-3-23(20(30)8-16)45(43,44)19-10-22(25(41)38-27(15-35)4-5-27)40(14-19)26(42)28(6-7-28)24-21(31)9-18(12-36-24)29(32,33)34/h2-3,8-9,11-13,19,22H,4-7,10,14H2,1H3,(H,38,41)/t19-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 665.07 g/mol, XLogP of 3.94, 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-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-1-[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73294794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).