[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate

C18H14ClF4N5O4S — CID 90370760

IUPAC[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESN#Cc1ncc(OC(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF4N5O4S/c19-12-5-10(20)1-2-14(12)33(30,31)11-3-4-28(8-11)16-13(7-25-15(6-24)27-16)32-17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1
InChIKeyDSPKHWRGUKPLHG-NSHDSACASA-N
MW507.85 g/mol
LogP2.84
Rot. Bonds5

About [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate

[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90370760) has the molecular formula C18H14ClF4N5O4S and a molecular weight of 507.85 g/mol. Its IUPAC name is [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90370760
Molecular FormulaC18H14ClF4N5O4S
Molecular Weight507.85 g/mol
Exact Mass507.04
IUPAC Name[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESN#Cc1ncc(OC(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1
InChIInChI=1S/C18H14ClF4N5O4S/c19-12-5-10(20)1-2-14(12)33(30,31)11-3-4-28(8-11)16-13(7-25-15(6-24)27-16)32-17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1
InChIKeyDSPKHWRGUKPLHG-NSHDSACASA-N
XLogP2.84
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 90370760) is [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is N#Cc1ncc(OC(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccc(F)cc3Cl)C2)n1.
What is the InChIKey of [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is DSPKHWRGUKPLHG-NSHDSACASA-N. The full InChI is InChI=1S/C18H14ClF4N5O4S/c19-12-5-10(20)1-2-14(12)33(30,31)11-3-4-28(8-11)16-13(7-25-15(6-24)27-16)32-17(29)26-9-18(21,22)23/h1-2,5,7,11H,3-4,8-9H2,(H,26,29)/t11-/m0/s1.
What are the key properties of [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate?
[4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 507.85 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]-2-cyanopyrimidin-5-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90370760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).