(2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C35H28Cl2F2N4O3 — CID 126643370

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)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(-c3cnc(C)c(Cl)c3)cc12
InChIInChI=1S/C35H28Cl2F2N4O3/c1-19-29(37)13-22(15-40-19)21-10-11-31-26(12-21)27(20(2)44)17-42(31)18-33(45)43-16-23(38)14-32(43)35(46)41-30-9-5-7-25(34(30)39)24-6-3-4-8-28(24)36/h3-13,15,17,23,32H,14,16,18H2,1-2H3,(H,41,46)/t23-,32+/m1/s1
InChIKeyLGSBPKFPOPPHTK-HEIROHQZSA-N
MW661.54 g/mol
LogP7.90
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643370) has the molecular formula C35H28Cl2F2N4O3 and a molecular weight of 661.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)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-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643370
Molecular FormulaC35H28Cl2F2N4O3
Molecular Weight661.54 g/mol
Exact Mass660.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)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(-c3cnc(C)c(Cl)c3)cc12
InChIInChI=1S/C35H28Cl2F2N4O3/c1-19-29(37)13-22(15-40-19)21-10-11-31-26(12-21)27(20(2)44)17-42(31)18-33(45)43-16-23(38)14-32(43)35(46)41-30-9-5-7-25(34(30)39)24-6-3-4-8-28(24)36/h3-13,15,17,23,32H,14,16,18H2,1-2H3,(H,41,46)/t23-,32+/m1/s1
InChIKeyLGSBPKFPOPPHTK-HEIROHQZSA-N
XLogP7.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.54
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)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-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643370) is (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)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-(5-chloro-6-methyl-3-pyridinyl)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-(5-chloro-6-methyl-3-pyridinyl)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(-c3cnc(C)c(Cl)c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LGSBPKFPOPPHTK-HEIROHQZSA-N. The full InChI is InChI=1S/C35H28Cl2F2N4O3/c1-19-29(37)13-22(15-40-19)21-10-11-31-26(12-21)27(20(2)44)17-42(31)18-33(45)43-16-23(38)14-32(43)35(46)41-30-9-5-7-25(34(30)39)24-6-3-4-8-28(24)36/h3-13,15,17,23,32H,14,16,18H2,1-2H3,(H,41,46)/t23-,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 661.54 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).