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

C25H25Cl2N5O5S — CID 71679217

IUPAC(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1
InChIInChI=1S/C25H25Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,17,19,29H,6-7,9,11,13-14H2,1H3,(H,31,33)/t17-,19+/m1/s1
InChIKeyFVTJPALETWZNEA-MJGOQNOKSA-N
MW578.48 g/mol
LogP1.85
Rot. Bonds7

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

(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 71679217) has the molecular formula C25H25Cl2N5O5S and a molecular weight of 578.48 g/mol. Its IUPAC name is (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID71679217
Molecular FormulaC25H25Cl2N5O5S
Molecular Weight578.48 g/mol
Exact Mass577.10
IUPAC Name(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1
InChIInChI=1S/C25H25Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,17,19,29H,6-7,9,11,13-14H2,1H3,(H,31,33)/t17-,19+/m1/s1
InChIKeyFVTJPALETWZNEA-MJGOQNOKSA-N
XLogP1.85
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-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)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 71679217) is (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1.
What is the InChIKey of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is FVTJPALETWZNEA-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H25Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,17,19,29H,6-7,9,11,13-14H2,1H3,(H,31,33)/t17-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 578.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chloro-4-methoxyphenyl)sulfonyl-1-[3-(5-chloro-2-pyridinyl)azetidine-3-carbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71679217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).