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

C34H30ClF2N5O3 — CID 175214147

IUPAC(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2C=CC=C(c3ccccc3)C2(F)Cl)c2ccc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C34H30ClF2N5O3/c1-20-38-16-25(17-39-20)23-11-12-27-24(18-41(21(2)43)29(27)13-23)14-32(44)42-19-26(36)15-30(42)33(45)40-31-10-6-9-28(34(31,35)37)22-7-4-3-5-8-22/h3-13,16-18,26,30-31H,14-15,19H2,1-2H3,(H,40,45)/t26-,30+,31?,34?/m1/s1
InChIKeyRKAPCDMAQNRYTP-GVANPEPUSA-N
MW630.10 g/mol
LogP5.59
Rot. Bonds6

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

(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 175214147) has the molecular formula C34H30ClF2N5O3 and a molecular weight of 630.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID175214147
Molecular FormulaC34H30ClF2N5O3
Molecular Weight630.10 g/mol
Exact Mass629.20
IUPAC Name(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2C=CC=C(c3ccccc3)C2(F)Cl)c2ccc(-c3cnc(C)nc3)cc21
InChIInChI=1S/C34H30ClF2N5O3/c1-20-38-16-25(17-39-20)23-11-12-27-24(18-41(21(2)43)29(27)13-23)14-32(44)42-19-26(36)15-30(42)33(45)40-31-10-6-9-28(34(31,35)37)22-7-4-3-5-8-22/h3-13,16-18,26,30-31H,14-15,19H2,1-2H3,(H,40,45)/t26-,30+,31?,34?/m1/s1
InChIKeyRKAPCDMAQNRYTP-GVANPEPUSA-N
XLogP5.59
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (CID 175214147) is (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)n1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2C=CC=C(c3ccccc3)C2(F)Cl)c2ccc(-c3cnc(C)nc3)cc21.
What is the InChIKey of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is RKAPCDMAQNRYTP-GVANPEPUSA-N. The full InChI is InChI=1S/C34H30ClF2N5O3/c1-20-38-16-25(17-39-20)23-11-12-27-24(18-41(21(2)43)29(27)13-23)14-32(44)42-19-26(36)15-30(42)33(45)40-31-10-6-9-28(34(31,35)37)22-7-4-3-5-8-22/h3-13,16-18,26,30-31H,14-15,19H2,1-2H3,(H,40,45)/t26-,30+,31?,34?/m1/s1.
What are the key properties of (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 630.10 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 175214147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).