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]cyclopropanecarboxamide

C34H37ClF2N10O2 — CID 139304801

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]cyclopropanecarboxamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H37ClF2N10O2/c1-33(2,3)17-34(22-9-6-19(7-10-22)25-15-41-47(44-25)23-11-12-23)31(49)45(32(38)43-34)27(16-39-30(48)20-4-5-20)21-8-13-24(35)26(14-21)46-29(28(36)37)40-18-42-46/h6-10,13-15,18,20,23,27-28H,4-5,11-12,16-17H2,1-3H3,(H2,38,43)(H,39,48)/t27-,34-/m1/s1
InChIKeyCAJXCWZBDHKFDU-QRRWFCJLSA-N
MW691.19 g/mol
LogP5.51
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]cyclopropanecarboxamide

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]cyclopropanecarboxamide (PubChem CID 139304801) has the molecular formula C34H37ClF2N10O2 and a molecular weight of 691.19 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID139304801
Molecular FormulaC34H37ClF2N10O2
Molecular Weight691.19 g/mol
Exact Mass690.28
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]cyclopropanecarboxamide
SMILESCC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
InChIInChI=1S/C34H37ClF2N10O2/c1-33(2,3)17-34(22-9-6-19(7-10-22)25-15-41-47(44-25)23-11-12-23)31(49)45(32(38)43-34)27(16-39-30(48)20-4-5-20)21-8-13-24(35)26(14-21)46-29(28(36)37)40-18-42-46/h6-10,13-15,18,20,23,27-28H,4-5,11-12,16-17H2,1-3H3,(H2,38,43)(H,39,48)/t27-,34-/m1/s1
InChIKeyCAJXCWZBDHKFDU-QRRWFCJLSA-N
XLogP5.51
TPSA149.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.19
LogP ≤ 55.51
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]cyclopropanecarboxamide 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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 139304801) 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]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is CAJXCWZBDHKFDU-QRRWFCJLSA-N. The full InChI is InChI=1S/C34H37ClF2N10O2/c1-33(2,3)17-34(22-9-6-19(7-10-22)25-15-41-47(44-25)23-11-12-23)31(49)45(32(38)43-34)27(16-39-30(48)20-4-5-20)21-8-13-24(35)26(14-21)46-29(28(36)37)40-18-42-46/h6-10,13-15,18,20,23,27-28H,4-5,11-12,16-17H2,1-3H3,(H2,38,43)(H,39,48)/t27-,34-/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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide has a molecular weight of 691.19 g/mol, XLogP of 5.51, 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]cyclopropanecarboxamide is sourced from PubChem (CID 139304801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).