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

C35H32ClF2N5O4 — CID 175211174

IUPAC(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1C=CC=C(c2ccccc2)C1(F)Cl
InChIInChI=1S/C35H32ClF2N5O4/c1-20(44)27-18-42(29-14-31(47-3)25(13-26(27)29)23-15-39-21(2)40-16-23)19-33(45)43-17-24(37)12-30(43)34(46)41-32-11-7-10-28(35(32,36)38)22-8-5-4-6-9-22/h4-11,13-16,18,24,30,32H,12,17,19H2,1-3H3,(H,41,46)/t24-,30+,32?,35?/m1/s1
InChIKeyZDCDUAHVYLNZRF-ARDGNJEOSA-N
MW660.12 g/mol
LogP5.60
Rot. Bonds8

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

(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 175211174) has the molecular formula C35H32ClF2N5O4 and a molecular weight of 660.12 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-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-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID175211174
Molecular FormulaC35H32ClF2N5O4
Molecular Weight660.12 g/mol
Exact Mass659.21
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide
SMILESCOc1cc2c(cc1-c1cnc(C)nc1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)NC1C=CC=C(c2ccccc2)C1(F)Cl
InChIInChI=1S/C35H32ClF2N5O4/c1-20(44)27-18-42(29-14-31(47-3)25(13-26(27)29)23-15-39-21(2)40-16-23)19-33(45)43-17-24(37)12-30(43)34(46)41-32-11-7-10-28(35(32,36)38)22-8-5-4-6-9-22/h4-11,13-16,18,24,30,32H,12,17,19H2,1-3H3,(H,41,46)/t24-,30+,32?,35?/m1/s1
InChIKeyZDCDUAHVYLNZRF-ARDGNJEOSA-N
XLogP5.60
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.12
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-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-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide (CID 175211174) is (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-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-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-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-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-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)NC1C=CC=C(c2ccccc2)C1(F)Cl.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZDCDUAHVYLNZRF-ARDGNJEOSA-N. The full InChI is InChI=1S/C35H32ClF2N5O4/c1-20(44)27-18-42(29-14-31(47-3)25(13-26(27)29)23-15-39-21(2)40-16-23)19-33(45)43-17-24(37)12-30(43)34(46)41-32-11-7-10-28(35(32,36)38)22-8-5-4-6-9-22/h4-11,13-16,18,24,30,32H,12,17,19H2,1-3H3,(H,41,46)/t24-,30+,32?,35?/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-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 660.12 g/mol, XLogP of 5.60, 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-(6-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 175211174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).