[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate

C30H31ClF3N7O3 — CID 142558851

IUPAC[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCN1CC(c2ccc([C@H]3NCN([C@H](COC(=O)NC4CC4)c4ccc(Cl)c(C5N=CC=CN5)c4)C3=O)c(F)c2)=CN1C(F)F
InChIInChI=1S/C30H31ClF3N7O3/c1-39-13-19(14-41(39)29(33)34)17-3-7-21(24(32)12-17)26-28(42)40(16-37-26)25(15-44-30(43)38-20-5-6-20)18-4-8-23(31)22(11-18)27-35-9-2-10-36-27/h2-4,7-12,14,20,25-27,29,35,37H,5-6,13,15-16H2,1H3,(H,38,43)/t25-,26-,27?/m1/s1
InChIKeyXRPDHVVARWNJBQ-QMMNWOAZSA-N
MW630.07 g/mol
LogP4.45
Rot. Bonds9

About [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate (PubChem CID 142558851) has the molecular formula C30H31ClF3N7O3 and a molecular weight of 630.07 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate
PubChem CID142558851
Molecular FormulaC30H31ClF3N7O3
Molecular Weight630.07 g/mol
Exact Mass629.21
IUPAC Name[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate
SMILESCN1CC(c2ccc([C@H]3NCN([C@H](COC(=O)NC4CC4)c4ccc(Cl)c(C5N=CC=CN5)c4)C3=O)c(F)c2)=CN1C(F)F
InChIInChI=1S/C30H31ClF3N7O3/c1-39-13-19(14-41(39)29(33)34)17-3-7-21(24(32)12-17)26-28(42)40(16-37-26)25(15-44-30(43)38-20-5-6-20)18-4-8-23(31)22(11-18)27-35-9-2-10-36-27/h2-4,7-12,14,20,25-27,29,35,37H,5-6,13,15-16H2,1H3,(H,38,43)/t25-,26-,27?/m1/s1
InChIKeyXRPDHVVARWNJBQ-QMMNWOAZSA-N
XLogP4.45
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.07
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate (CID 142558851) is [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate is CN1CC(c2ccc([C@H]3NCN([C@H](COC(=O)NC4CC4)c4ccc(Cl)c(C5N=CC=CN5)c4)C3=O)c(F)c2)=CN1C(F)F.
What is the InChIKey of [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate?
The InChIKey is XRPDHVVARWNJBQ-QMMNWOAZSA-N. The full InChI is InChI=1S/C30H31ClF3N7O3/c1-39-13-19(14-41(39)29(33)34)17-3-7-21(24(32)12-17)26-28(42)40(16-37-26)25(15-44-30(43)38-20-5-6-20)18-4-8-23(31)22(11-18)27-35-9-2-10-36-27/h2-4,7-12,14,20,25-27,29,35,37H,5-6,13,15-16H2,1H3,(H,38,43)/t25-,26-,27?/m1/s1.
What are the key properties of [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate?
[(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate has a molecular weight of 630.07 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-chloro-3-(1,2-dihydropyrimidin-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)-2-methyl-3H-pyrazol-4-yl]-2-fluorophenyl]-5-oxoimidazolidin-1-yl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 142558851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).