(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C30H25ClF2N6O4 — CID 118322913

IUPAC(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cnc(=O)[nH]c3N)cc12
InChIInChI=1S/C30H25ClF2N6O4/c1-16(40)22-14-38(24-8-6-17(9-21(22)24)5-7-19-12-36-30(43)37-28(19)34)15-26(41)39-13-20(32)10-25(39)29(42)35-11-18-3-2-4-23(31)27(18)33/h2-4,6,8-9,12,14,20,25H,10-11,13,15H2,1H3,(H,35,42)(H3,34,36,37,43)/t20-,25+/m1/s1
InChIKeyPZPJLXZMZLQQTL-NLFFAJNJSA-N
MW607.02 g/mol
LogP2.96
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322913) has the molecular formula C30H25ClF2N6O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322913
Molecular FormulaC30H25ClF2N6O4
Molecular Weight607.02 g/mol
Exact Mass606.16
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cnc(=O)[nH]c3N)cc12
InChIInChI=1S/C30H25ClF2N6O4/c1-16(40)22-14-38(24-8-6-17(9-21(22)24)5-7-19-12-36-30(43)37-28(19)34)15-26(41)39-13-20(32)10-25(39)29(42)35-11-18-3-2-4-23(31)27(18)33/h2-4,6,8-9,12,14,20,25H,10-11,13,15H2,1H3,(H,35,42)(H3,34,36,37,43)/t20-,25+/m1/s1
InChIKeyPZPJLXZMZLQQTL-NLFFAJNJSA-N
XLogP2.96
TPSA143.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.02
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322913) is (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3cnc(=O)[nH]c3N)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PZPJLXZMZLQQTL-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H25ClF2N6O4/c1-16(40)22-14-38(24-8-6-17(9-21(22)24)5-7-19-12-36-30(43)37-28(19)34)15-26(41)39-13-20(32)10-25(39)29(42)35-11-18-3-2-4-23(31)27(18)33/h2-4,6,8-9,12,14,20,25H,10-11,13,15H2,1H3,(H,35,42)(H3,34,36,37,43)/t20-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-[2-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 607.02 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 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-(6-amino-2-oxo-1H-pyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).