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

C28H26Cl2FN7O4S — CID 71677880

IUPAC(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4)C3)c(Cl)c2)cn1
InChIInChI=1S/C28H26Cl2FN7O4S/c1-37-13-17(11-35-37)16-2-3-23(20(30)8-16)43(41,42)19-10-22(25(39)36-27(15-32)4-5-27)38(14-19)26(40)28(6-7-34-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22,34H,4-7,10,14H2,1H3,(H,36,39)/t19-,22+,28?/m1/s1
InChIKeyIJGGQKISOLMFMA-DMECFNKFSA-N
MW646.53 g/mol
LogP2.73
Rot. Bonds7

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

(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71677880) has the molecular formula C28H26Cl2FN7O4S and a molecular weight of 646.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71677880
Molecular FormulaC28H26Cl2FN7O4S
Molecular Weight646.53 g/mol
Exact Mass645.11
IUPAC Name(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CCN4)C3)c(Cl)c2)cn1
InChIInChI=1S/C28H26Cl2FN7O4S/c1-37-13-17(11-35-37)16-2-3-23(20(30)8-16)43(41,42)19-10-22(25(39)36-27(15-32)4-5-27)38(14-19)26(40)28(6-7-34-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22,34H,4-7,10,14H2,1H3,(H,36,39)/t19-,22+,28?/m1/s1
InChIKeyIJGGQKISOLMFMA-DMECFNKFSA-N
XLogP2.73
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71677880) is (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)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(Cl)cc5F)CCN4)C3)c(Cl)c2)cn1.
What is the InChIKey of (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is IJGGQKISOLMFMA-DMECFNKFSA-N. The full InChI is InChI=1S/C28H26Cl2FN7O4S/c1-37-13-17(11-35-37)16-2-3-23(20(30)8-16)43(41,42)19-10-22(25(39)36-27(15-32)4-5-27)38(14-19)26(40)28(6-7-34-28)24-21(31)9-18(29)12-33-24/h2-3,8-9,11-13,19,22,34H,4-7,10,14H2,1H3,(H,36,39)/t19-,22+,28?/m1/s1.
What are the key properties of (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 646.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(5-chloro-3-fluoro-2-pyridinyl)azetidine-2-carbonyl]-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71677880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).