N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide

C29H28ClF3N6O4 — CID 156807453

IUPACN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)c(Cl)c1
InChIInChI=1S/C29H28ClF3N6O4/c1-37-21(17-4-5-22(43-14-31)25(33)24(17)32)13-35-26(37)27(40)36-15-2-3-16(20(30)10-15)28(41)38-6-8-39(9-7-38)29(42)23-18-11-34-12-19(18)23/h2-5,10,13,18-19,23,34H,6-9,11-12,14H2,1H3,(H,36,40)/t18-,19+,23?
InChIKeyGLVGZHKLEDHAMD-LIMIJEPZSA-N
MW617.03 g/mol
LogP3.33
Rot. Bonds7

About N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide

N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 156807453) has the molecular formula C29H28ClF3N6O4 and a molecular weight of 617.03 g/mol. Its IUPAC name is N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID156807453
Molecular FormulaC29H28ClF3N6O4
Molecular Weight617.03 g/mol
Exact Mass616.18
IUPAC NameN-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)c(Cl)c1
InChIInChI=1S/C29H28ClF3N6O4/c1-37-21(17-4-5-22(43-14-31)25(33)24(17)32)13-35-26(37)27(40)36-15-2-3-16(20(30)10-15)28(41)38-6-8-39(9-7-38)29(42)23-18-11-34-12-19(18)23/h2-5,10,13,18-19,23,34H,6-9,11-12,14H2,1H3,(H,36,40)/t18-,19+,23?
InChIKeyGLVGZHKLEDHAMD-LIMIJEPZSA-N
XLogP3.33
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.03
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide (CID 156807453) is N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3[C@H]4CNC[C@@H]34)CC2)c(Cl)c1.
What is the InChIKey of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is GLVGZHKLEDHAMD-LIMIJEPZSA-N. The full InChI is InChI=1S/C29H28ClF3N6O4/c1-37-21(17-4-5-22(43-14-31)25(33)24(17)32)13-35-26(37)27(40)36-15-2-3-16(20(30)10-15)28(41)38-6-8-39(9-7-38)29(42)23-18-11-34-12-19(18)23/h2-5,10,13,18-19,23,34H,6-9,11-12,14H2,1H3,(H,36,40)/t18-,19+,23?.
What are the key properties of N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide?
N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 617.03 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).