[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate

C30H27ClF2N6O5 — CID 118323718

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3ncccn3)cc12
InChIInChI=1S/C30H27ClF2N6O5/c1-17(40)22-15-38(24-7-6-20(11-21(22)24)44-30(43)37-13-26-34-8-3-9-35-26)16-27(41)39-14-19(32)10-25(39)29(42)36-12-18-4-2-5-23(31)28(18)33/h2-9,11,15,19,25H,10,12-14,16H2,1H3,(H,36,42)(H,37,43)/t19-,25+/m1/s1
InChIKeySHYUSLWFFWRHRY-CLOONOSVSA-N
MW625.03 g/mol
LogP3.97
Rot. Bonds9

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate (PubChem CID 118323718) has the molecular formula C30H27ClF2N6O5 and a molecular weight of 625.03 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate
PubChem CID118323718
Molecular FormulaC30H27ClF2N6O5
Molecular Weight625.03 g/mol
Exact Mass624.17
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3ncccn3)cc12
InChIInChI=1S/C30H27ClF2N6O5/c1-17(40)22-15-38(24-7-6-20(11-21(22)24)44-30(43)37-13-26-34-8-3-9-35-26)16-27(41)39-14-19(32)10-25(39)29(42)36-12-18-4-2-5-23(31)28(18)33/h2-9,11,15,19,25H,10,12-14,16H2,1H3,(H,36,42)(H,37,43)/t19-,25+/m1/s1
InChIKeySHYUSLWFFWRHRY-CLOONOSVSA-N
XLogP3.97
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.03
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate (CID 118323718) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(=O)NCc3ncccn3)cc12.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate?
The InChIKey is SHYUSLWFFWRHRY-CLOONOSVSA-N. The full InChI is InChI=1S/C30H27ClF2N6O5/c1-17(40)22-15-38(24-7-6-20(11-21(22)24)44-30(43)37-13-26-34-8-3-9-35-26)16-27(41)39-14-19(32)10-25(39)29(42)36-12-18-4-2-5-23(31)28(18)33/h2-9,11,15,19,25H,10,12-14,16H2,1H3,(H,36,42)(H,37,43)/t19-,25+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate has a molecular weight of 625.03 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] N-(pyrimidin-2-ylmethyl)carbamate is sourced from PubChem (CID 118323718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).