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

C35H30ClF2N5O4 — CID 126643136

IUPAC(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C35H30ClF2N5O4/c1-19(44)27-17-42(30-13-32(47-3)25(12-26(27)30)21-14-39-20(2)40-15-21)18-33(45)43-16-22(37)11-31(43)35(46)41-29-10-6-8-24(34(29)38)23-7-4-5-9-28(23)36/h4-10,12-15,17,22,31H,11,16,18H2,1-3H3,(H,41,46)/t22-,31+/m1/s1
InChIKeyGEAXTDUJUVQNIS-UVDDSOTQSA-N
MW658.11 g/mol
LogP6.66
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643136) has the molecular formula C35H30ClF2N5O4 and a molecular weight of 658.11 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643136
Molecular FormulaC35H30ClF2N5O4
Molecular Weight658.11 g/mol
Exact Mass657.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C35H30ClF2N5O4/c1-19(44)27-17-42(30-13-32(47-3)25(12-26(27)30)21-14-39-20(2)40-15-21)18-33(45)43-16-22(37)11-31(43)35(46)41-29-10-6-8-24(34(29)38)23-7-4-5-9-28(23)36/h4-10,12-15,17,22,31H,11,16,18H2,1-3H3,(H,41,46)/t22-,31+/m1/s1
InChIKeyGEAXTDUJUVQNIS-UVDDSOTQSA-N
XLogP6.66
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643136) is (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)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-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is COc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GEAXTDUJUVQNIS-UVDDSOTQSA-N. The full InChI is InChI=1S/C35H30ClF2N5O4/c1-19(44)27-17-42(30-13-32(47-3)25(12-26(27)30)21-14-39-20(2)40-15-21)18-33(45)43-16-22(37)11-31(43)35(46)41-29-10-6-8-24(34(29)38)23-7-4-5-9-28(23)36/h4-10,12-15,17,22,31H,11,16,18H2,1-3H3,(H,41,46)/t22-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 658.11 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).