[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate

C33H35ClF2N8O3 — CID 139304634

IUPAC[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cnc[nH]3)c2)C1=O
InChIInChI=1S/C33H35ClF2N8O3/c1-32(2,3)17-33(22-7-4-19(5-8-22)21-13-40-43(15-21)29(35)36)28(45)44(30(37)42-33)27(16-47-31(46)41-23-9-10-23)20-6-11-25(34)24(12-20)26-14-38-18-39-26/h4-8,11-15,18,23,27,29H,9-10,16-17H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46)/t27-,33-/m1/s1
InChIKeyFRVMXOZKBATZHP-ZORMNXRFSA-N
MW665.15 g/mol
LogP6.41
Rot. Bonds10

About [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate (PubChem CID 139304634) has the molecular formula C33H35ClF2N8O3 and a molecular weight of 665.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate
PubChem CID139304634
Molecular FormulaC33H35ClF2N8O3
Molecular Weight665.15 g/mol
Exact Mass664.25
IUPAC Name[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cnc[nH]3)c2)C1=O
InChIInChI=1S/C33H35ClF2N8O3/c1-32(2,3)17-33(22-7-4-19(5-8-22)21-13-40-43(15-21)29(35)36)28(45)44(30(37)42-33)27(16-47-31(46)41-23-9-10-23)20-6-11-25(34)24(12-20)26-14-38-18-39-26/h4-8,11-15,18,23,27,29H,9-10,16-17H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46)/t27-,33-/m1/s1
InChIKeyFRVMXOZKBATZHP-ZORMNXRFSA-N
XLogP6.41
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate?
The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate (CID 139304634) is [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate.
What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate?
The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3cnc[nH]3)c2)C1=O.
What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate?
The InChIKey is FRVMXOZKBATZHP-ZORMNXRFSA-N. The full InChI is InChI=1S/C33H35ClF2N8O3/c1-32(2,3)17-33(22-7-4-19(5-8-22)21-13-40-43(15-21)29(35)36)28(45)44(30(37)42-33)27(16-47-31(46)41-23-9-10-23)20-6-11-25(34)24(12-20)26-14-38-18-39-26/h4-8,11-15,18,23,27,29H,9-10,16-17H2,1-3H3,(H2,37,42)(H,38,39)(H,41,46)/t27-,33-/m1/s1.
What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate?
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate has a molecular weight of 665.15 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1H-imidazol-5-yl)phenyl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 139304634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).