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

C34H34ClF6N9O3 — CID 138551806

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-[5-(difluoromethyl)-1,2,4-triazol-1-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(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H34ClF6N9O3/c1-32(2,3)16-34(21-7-4-18(5-8-21)20-13-44-48(14-20)29(40)41)28(51)49(30(42)46-34)24(15-53-31(52)47-33(10-11-33)27(38)39)19-6-9-22(35)23(12-19)50-26(25(36)37)43-17-45-50/h4-9,12-14,17,24-25,27,29H,10-11,15-16H2,1-3H3,(H2,42,46)(H,47,52)/t24-,34-/m1/s1
InChIKeyADNLZSHYYLCKRF-PBUKZNKTSA-N
MW766.15 g/mol
LogP7.17
Rot. Bonds12

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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (PubChem CID 138551806) has the molecular formula C34H34ClF6N9O3 and a molecular weight of 766.15 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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
PubChem CID138551806
Molecular FormulaC34H34ClF6N9O3
Molecular Weight766.15 g/mol
Exact Mass765.24
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-[5-(difluoromethyl)-1,2,4-triazol-1-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(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H34ClF6N9O3/c1-32(2,3)16-34(21-7-4-18(5-8-21)20-13-44-48(14-20)29(40)41)28(51)49(30(42)46-34)24(15-53-31(52)47-33(10-11-33)27(38)39)19-6-9-22(35)23(12-19)50-26(25(36)37)43-17-45-50/h4-9,12-14,17,24-25,27,29H,10-11,15-16H2,1-3H3,(H2,42,46)(H,47,52)/t24-,34-/m1/s1
InChIKeyADNLZSHYYLCKRF-PBUKZNKTSA-N
XLogP7.17
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.15
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (CID 138551806) 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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-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(-n3ncnc3C(F)F)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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?
The InChIKey is ADNLZSHYYLCKRF-PBUKZNKTSA-N. The full InChI is InChI=1S/C34H34ClF6N9O3/c1-32(2,3)16-34(21-7-4-18(5-8-21)20-13-44-48(14-20)29(40)41)28(51)49(30(42)46-34)24(15-53-31(52)47-33(10-11-33)27(38)39)19-6-9-22(35)23(12-19)50-26(25(36)37)43-17-45-50/h4-9,12-14,17,24-25,27,29H,10-11,15-16H2,1-3H3,(H2,42,46)(H,47,52)/t24-,34-/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-[5-(difluoromethyl)-1,2,4-triazol-1-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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate has a molecular weight of 766.15 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138551806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).