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

C34H28ClF2N5O4 — CID 126643058

IUPAC(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H28ClF2N5O4/c1-18(43)26-16-41(29-12-31(44)24(11-25(26)29)20-13-38-19(2)39-14-20)17-32(45)42-15-21(36)10-30(42)34(46)40-28-9-5-7-23(33(28)37)22-6-3-4-8-27(22)35/h3-9,11-14,16,21,30,44H,10,15,17H2,1-2H3,(H,40,46)/t21-,30+/m1/s1
InChIKeyUHWNMIINZRNRFP-DFXYEROKSA-N
MW644.08 g/mol
LogP6.35
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-6-hydroxy-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-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643058) has the molecular formula C34H28ClF2N5O4 and a molecular weight of 644.08 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-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-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643058
Molecular FormulaC34H28ClF2N5O4
Molecular Weight644.08 g/mol
Exact Mass643.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(O)c(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H28ClF2N5O4/c1-18(43)26-16-41(29-12-31(44)24(11-25(26)29)20-13-38-19(2)39-14-20)17-32(45)42-15-21(36)10-30(42)34(46)40-28-9-5-7-23(33(28)37)22-6-3-4-8-27(22)35/h3-9,11-14,16,21,30,44H,10,15,17H2,1-2H3,(H,40,46)/t21-,30+/m1/s1
InChIKeyUHWNMIINZRNRFP-DFXYEROKSA-N
XLogP6.35
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[3-(2-chlorophenyl)-2-fluorophenyl]-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-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643058) is (2S,4R)-1-[2-[3-acetyl-6-hydroxy-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-hydroxy-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-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)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-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is UHWNMIINZRNRFP-DFXYEROKSA-N. The full InChI is InChI=1S/C34H28ClF2N5O4/c1-18(43)26-16-41(29-12-31(44)24(11-25(26)29)20-13-38-19(2)39-14-20)17-32(45)42-15-21(36)10-30(42)34(46)40-28-9-5-7-23(33(28)37)22-6-3-4-8-27(22)35/h3-9,11-14,16,21,30,44H,10,15,17H2,1-2H3,(H,40,46)/t21-,30+/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-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-6-hydroxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 644.08 g/mol, XLogP of 6.35, 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-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).