(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C35H31ClF4N4O4 — CID 118322392

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12
InChIInChI=1S/C35H31ClF4N4O4/c1-19(45)26-17-43(29-10-9-22(14-25(26)29)41-33(47)20-11-12-35(39,40)15-20)18-31(46)44-16-21(37)13-30(44)34(48)42-28-8-4-6-24(32(28)38)23-5-2-3-7-27(23)36/h2-10,14,17,20-21,30H,11-13,15-16,18H2,1H3,(H,41,47)(H,42,48)/t20?,21-,30+/m1/s1
InChIKeyIXPDQZQZQYSMKQ-MJEIOZOVSA-N
MW683.10 g/mol
LogP7.26
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322392) has the molecular formula C35H31ClF4N4O4 and a molecular weight of 683.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322392
Molecular FormulaC35H31ClF4N4O4
Molecular Weight683.10 g/mol
Exact Mass682.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12
InChIInChI=1S/C35H31ClF4N4O4/c1-19(45)26-17-43(29-10-9-22(14-25(26)29)41-33(47)20-11-12-35(39,40)15-20)18-31(46)44-16-21(37)13-30(44)34(48)42-28-8-4-6-24(32(28)38)23-5-2-3-7-27(23)36/h2-10,14,17,20-21,30H,11-13,15-16,18H2,1H3,(H,41,47)(H,42,48)/t20?,21-,30+/m1/s1
InChIKeyIXPDQZQZQYSMKQ-MJEIOZOVSA-N
XLogP7.26
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.10
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322392) is (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)C3CCC(F)(F)C3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is IXPDQZQZQYSMKQ-MJEIOZOVSA-N. The full InChI is InChI=1S/C35H31ClF4N4O4/c1-19(45)26-17-43(29-10-9-22(14-25(26)29)41-33(47)20-11-12-35(39,40)15-20)18-31(46)44-16-21(37)13-30(44)34(48)42-28-8-4-6-24(32(28)38)23-5-2-3-7-27(23)36/h2-10,14,17,20-21,30H,11-13,15-16,18H2,1H3,(H,41,47)(H,42,48)/t20?,21-,30+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 683.10 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-[(3,3-difluorocyclopentanecarbonyl)amino]indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).