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

C35H29ClF2N4O3 — CID 118323544

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)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(-c3ccc(C)nc3)cc12
InChIInChI=1S/C35H29ClF2N4O3/c1-20-10-11-23(16-39-20)22-12-13-31-27(14-22)28(21(2)43)18-41(31)19-33(44)42-17-24(37)15-32(42)35(45)40-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-14,16,18,24,32H,15,17,19H2,1-2H3,(H,40,45)/t24-,32+/m1/s1
InChIKeyKEUSTPZVQDYRHT-QNLPTKCRSA-N
MW627.09 g/mol
LogP7.25
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118323544) has the molecular formula C35H29ClF2N4O3 and a molecular weight of 627.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118323544
Molecular FormulaC35H29ClF2N4O3
Molecular Weight627.09 g/mol
Exact Mass626.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)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(-c3ccc(C)nc3)cc12
InChIInChI=1S/C35H29ClF2N4O3/c1-20-10-11-23(16-39-20)22-12-13-31-27(14-22)28(21(2)43)18-41(31)19-33(44)42-17-24(37)15-32(42)35(45)40-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-14,16,18,24,32H,15,17,19H2,1-2H3,(H,40,45)/t24-,32+/m1/s1
InChIKeyKEUSTPZVQDYRHT-QNLPTKCRSA-N
XLogP7.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.09
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118323544) is (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)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-(6-methyl-3-pyridinyl)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(-c3ccc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is KEUSTPZVQDYRHT-QNLPTKCRSA-N. The full InChI is InChI=1S/C35H29ClF2N4O3/c1-20-10-11-23(16-39-20)22-12-13-31-27(14-22)28(21(2)43)18-41(31)19-33(44)42-17-24(37)15-32(42)35(45)40-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36/h3-14,16,18,24,32H,15,17,19H2,1-2H3,(H,40,45)/t24-,32+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 627.09 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(6-methyl-3-pyridinyl)indol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118323544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).