[(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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

C33H34ClF4N9O3 — CID 139304777

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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C33H34ClF4N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-42-46(14-20)28(37)38)27(48)47(29(39)43-33)24(15-50-30(49)44-32(10-11-32)26(35)36)19-6-9-23(34)22(12-19)25-40-17-41-45-25/h4-9,12-14,17,24,26,28H,10-11,15-16H2,1-3H3,(H2,39,43)(H,44,49)(H,40,41,45)/t24-,33-/m1/s1
InChIKeyMGIGPVPBUCRTRQ-GJBXTBEHSA-N
MW716.14 g/mol
LogP6.44
Rot. Bonds11

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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

[(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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (PubChem CID 139304777) has the molecular formula C33H34ClF4N9O3 and a molecular weight of 716.14 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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.

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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
PubChem CID139304777
Molecular FormulaC33H34ClF4N9O3
Molecular Weight716.14 g/mol
Exact Mass715.24
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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncn[nH]3)c2)C1=O
InChIInChI=1S/C33H34ClF4N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-42-46(14-20)28(37)38)27(48)47(29(39)43-33)24(15-50-30(49)44-32(10-11-32)26(35)36)19-6-9-23(34)22(12-19)25-40-17-41-45-25/h4-9,12-14,17,24,26,28H,10-11,15-16H2,1-3H3,(H2,39,43)(H,44,49)(H,40,41,45)/t24-,33-/m1/s1
InChIKeyMGIGPVPBUCRTRQ-GJBXTBEHSA-N
XLogP6.44
TPSA156.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.14
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate 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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?
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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (CID 139304777) 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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.
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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?
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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncn[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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?
The InChIKey is MGIGPVPBUCRTRQ-GJBXTBEHSA-N. The full InChI is InChI=1S/C33H34ClF4N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-42-46(14-20)28(37)38)27(48)47(29(39)43-33)24(15-50-30(49)44-32(10-11-32)26(35)36)19-6-9-23(34)22(12-19)25-40-17-41-45-25/h4-9,12-14,17,24,26,28H,10-11,15-16H2,1-3H3,(H2,39,43)(H,44,49)(H,40,41,45)/t24-,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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?
[(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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate has a molecular weight of 716.14 g/mol, XLogP of 6.44, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-1,2,4-triazol-5-yl)phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 139304777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).