N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide

C35H39ClF2N10O2 — CID 139304893

IUPACN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2(C)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H39ClF2N10O2/c1-33(2,3)18-35(22-8-5-20(6-9-22)25-16-42-48(45-25)23-10-11-23)31(50)46(32(39)44-35)27(17-40-30(49)34(4)13-14-34)21-7-12-24(36)26(15-21)47-29(28(37)38)41-19-43-47/h5-9,12,15-16,19,23,27-28H,10-11,13-14,17-18H2,1-4H3,(H2,39,44)(H,40,49)/t27-,35-/m1/s1
InChIKeyWBPDGVADTLBPFH-QYTMHSNXSA-N
MW705.21 g/mol
LogP5.90
Rot. Bonds11

About N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide

N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide (PubChem CID 139304893) has the molecular formula C35H39ClF2N10O2 and a molecular weight of 705.21 g/mol. Its IUPAC name is N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide
PubChem CID139304893
Molecular FormulaC35H39ClF2N10O2
Molecular Weight705.21 g/mol
Exact Mass704.29
IUPAC NameN-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2(C)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C35H39ClF2N10O2/c1-33(2,3)18-35(22-8-5-20(6-9-22)25-16-42-48(45-25)23-10-11-23)31(50)46(32(39)44-35)27(17-40-30(49)34(4)13-14-34)21-7-12-24(36)26(15-21)47-29(28(37)38)41-19-43-47/h5-9,12,15-16,19,23,27-28H,10-11,13-14,17-18H2,1-4H3,(H2,39,44)(H,40,49)/t27-,35-/m1/s1
InChIKeyWBPDGVADTLBPFH-QYTMHSNXSA-N
XLogP5.90
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide (CID 139304893) is N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2(C)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.
What is the InChIKey of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide?
The InChIKey is WBPDGVADTLBPFH-QYTMHSNXSA-N. The full InChI is InChI=1S/C35H39ClF2N10O2/c1-33(2,3)18-35(22-8-5-20(6-9-22)25-16-42-48(45-25)23-10-11-23)31(50)46(32(39)44-35)27(17-40-30(49)34(4)13-14-34)21-7-12-24(36)26(15-21)47-29(28(37)38)41-19-43-47/h5-9,12,15-16,19,23,27-28H,10-11,13-14,17-18H2,1-4H3,(H2,39,44)(H,40,49)/t27-,35-/m1/s1.
What are the key properties of N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide?
N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide has a molecular weight of 705.21 g/mol, XLogP of 5.90, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-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]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 139304893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).