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

C37H33ClF2N6O3 — CID 118323473

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-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)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C37H33ClF2N6O3/c1-22(47)29-20-45(32-12-11-23(15-28(29)32)24-17-41-37(42-18-24)44-13-4-5-14-44)21-34(48)46-19-25(39)16-33(46)36(49)43-31-10-6-8-27(35(31)40)26-7-2-3-9-30(26)38/h2-3,6-12,15,17-18,20,25,33H,4-5,13-14,16,19,21H2,1H3,(H,43,49)/t25-,33+/m1/s1
InChIKeyZAHRFVARVRLDEK-HPMVVLTCSA-N
MW683.16 g/mol
LogP6.94
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323473) has the molecular formula C37H33ClF2N6O3 and a molecular weight of 683.16 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-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-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323473
Molecular FormulaC37H33ClF2N6O3
Molecular Weight683.16 g/mol
Exact Mass682.23
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-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)c2ccc(-c3cnc(N4CCCC4)nc3)cc12
InChIInChI=1S/C37H33ClF2N6O3/c1-22(47)29-20-45(32-12-11-23(15-28(29)32)24-17-41-37(42-18-24)44-13-4-5-14-44)21-34(48)46-19-25(39)16-33(46)36(49)43-31-10-6-8-27(35(31)40)26-7-2-3-9-30(26)38/h2-3,6-12,15,17-18,20,25,33H,4-5,13-14,16,19,21H2,1H3,(H,43,49)/t25-,33+/m1/s1
InChIKeyZAHRFVARVRLDEK-HPMVVLTCSA-N
XLogP6.94
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.16
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-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-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323473) is (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-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-5-(2-pyrrolidin-1-ylpyrimidin-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-5-(2-pyrrolidin-1-ylpyrimidin-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)c2ccc(-c3cnc(N4CCCC4)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is ZAHRFVARVRLDEK-HPMVVLTCSA-N. The full InChI is InChI=1S/C37H33ClF2N6O3/c1-22(47)29-20-45(32-12-11-23(15-28(29)32)24-17-41-37(42-18-24)44-13-4-5-14-44)21-34(48)46-19-25(39)16-33(46)36(49)43-31-10-6-8-27(35(31)40)26-7-2-3-9-30(26)38/h2-3,6-12,15,17-18,20,25,33H,4-5,13-14,16,19,21H2,1H3,(H,43,49)/t25-,33+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 683.16 g/mol, XLogP of 6.94, 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-5-(2-pyrrolidin-1-ylpyrimidin-5-yl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).