(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide

C34H30ClF2N5O4 — CID 126623597

IUPAC(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3)C2(F)Cl)c2cc(O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30ClF2N5O4/c1-19(43)26-17-41(28-13-30(44)24(12-25(26)28)22-14-38-20(2)39-15-22)18-32(45)42-16-23(36)11-29(42)33(46)40-31-10-6-9-27(34(31,35)37)21-7-4-3-5-8-21/h3-10,12-15,17,23,27,29,44H,11,16,18H2,1-2H3,(H,40,46)/t23-,27?,29+,34?/m1/s1
InChIKeyXDSFNCPJFWPFNW-STDTYMLMSA-N
MW646.09 g/mol
LogP5.51
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623597) has the molecular formula C34H30ClF2N5O4 and a molecular weight of 646.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623597
Molecular FormulaC34H30ClF2N5O4
Molecular Weight646.09 g/mol
Exact Mass645.20
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3)C2(F)Cl)c2cc(O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H30ClF2N5O4/c1-19(43)26-17-41(28-13-30(44)24(12-25(26)28)22-14-38-20(2)39-15-22)18-32(45)42-16-23(36)11-29(42)33(46)40-31-10-6-9-27(34(31,35)37)21-7-4-3-5-8-21/h3-10,12-15,17,23,27,29,44H,11,16,18H2,1-2H3,(H,40,46)/t23-,27?,29+,34?/m1/s1
InChIKeyXDSFNCPJFWPFNW-STDTYMLMSA-N
XLogP5.51
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.09
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (CID 126623597) is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3)C2(F)Cl)c2cc(O)c(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XDSFNCPJFWPFNW-STDTYMLMSA-N. The full InChI is InChI=1S/C34H30ClF2N5O4/c1-19(43)26-17-41(28-13-30(44)24(12-25(26)28)22-14-38-20(2)39-15-22)18-32(45)42-16-23(36)11-29(42)33(46)40-31-10-6-9-27(34(31,35)37)21-7-4-3-5-8-21/h3-10,12-15,17,23,27,29,44H,11,16,18H2,1-2H3,(H,40,46)/t23-,27?,29+,34?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 646.09 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-1,3-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).