(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H26ClF4N5O3 — CID 139313957

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(-c3cnc(C)cn3)cc12
InChIInChI=1S/C34H26ClF4N5O3/c1-17-12-41-29(13-40-17)19-6-7-30-23(8-19)24(18(2)45)15-43(30)16-32(46)44-14-20(36)9-31(44)34(47)42-28-5-3-4-21(33(28)39)22-10-26(37)27(38)11-25(22)35/h3-8,10-13,15,20,31H,9,14,16H2,1-2H3,(H,42,47)/t20-,31+/m1/s1
InChIKeyYEYLIQFKDSWXHD-QJWGWKRISA-N
MW664.06 g/mol
LogP6.92
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 139313957) has the molecular formula C34H26ClF4N5O3 and a molecular weight of 664.06 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID139313957
Molecular FormulaC34H26ClF4N5O3
Molecular Weight664.06 g/mol
Exact Mass663.17
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(-c3cnc(C)cn3)cc12
InChIInChI=1S/C34H26ClF4N5O3/c1-17-12-41-29(13-40-17)19-6-7-30-23(8-19)24(18(2)45)15-43(30)16-32(46)44-14-20(36)9-31(44)34(47)42-28-5-3-4-21(33(28)39)22-10-26(37)27(38)11-25(22)35/h3-8,10-13,15,20,31H,9,14,16H2,1-2H3,(H,42,47)/t20-,31+/m1/s1
InChIKeyYEYLIQFKDSWXHD-QJWGWKRISA-N
XLogP6.92
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.06
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 139313957) is (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(-c3cnc(C)cn3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is YEYLIQFKDSWXHD-QJWGWKRISA-N. The full InChI is InChI=1S/C34H26ClF4N5O3/c1-17-12-41-29(13-40-17)19-6-7-30-23(8-19)24(18(2)45)15-43(30)16-32(46)44-14-20(36)9-31(44)34(47)42-28-5-3-4-21(33(28)39)22-10-26(37)27(38)11-25(22)35/h3-8,10-13,15,20,31H,9,14,16H2,1-2H3,(H,42,47)/t20-,31+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 664.06 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrazin-2-yl)indol-1-yl]acetyl]-N-[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 139313957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).