2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

C32H30Cl2F2N6O6S — CID 169232148

IUPAC2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26?,27+/m1/s1
InChIKeyQPHITNQZXAUFEI-QEKCKQLFSA-N
MW735.60 g/mol
LogP4.19
Rot. Bonds10

About 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid

2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (PubChem CID 169232148) has the molecular formula C32H30Cl2F2N6O6S and a molecular weight of 735.60 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
PubChem CID169232148
Molecular FormulaC32H30Cl2F2N6O6S
Molecular Weight735.60 g/mol
Exact Mass734.13
IUPAC Name2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIInChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26?,27+/m1/s1
InChIKeyQPHITNQZXAUFEI-QEKCKQLFSA-N
XLogP4.19
TPSA172.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid (CID 169232148) is 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.
What is the InChIKey of 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is QPHITNQZXAUFEI-QEKCKQLFSA-N. The full InChI is InChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26?,27+/m1/s1.
What are the key properties of 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid?
2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 735.60 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 169232148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).