N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C30H30ClF5N6O6 — CID 156807780

IUPACN-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CC(N)C5)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29ClF2N6O4.C2HF3O2/c1-35-21(19-5-6-22(41-2)24(31)23(19)30)12-33-25(35)26(38)34-17-3-4-18(20(29)11-17)28(40)36-9-7-15(8-10-36)27(39)37-13-16(32)14-37;3-2(4,5)1(6)7/h3-6,11-12,15-16H,7-10,13-14,32H2,1-2H3,(H,34,38);(H,6,7)
InChIKeyQXGKCTJETLZTER-UHFFFAOYSA-N
MW701.05 g/mol
LogP3.93
Rot. Bonds6

About N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 156807780) has the molecular formula C30H30ClF5N6O6 and a molecular weight of 701.05 g/mol. Its IUPAC name is N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID156807780
Molecular FormulaC30H30ClF5N6O6
Molecular Weight701.05 g/mol
Exact Mass700.18
IUPAC NameN-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CC(N)C5)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29ClF2N6O4.C2HF3O2/c1-35-21(19-5-6-22(41-2)24(31)23(19)30)12-33-25(35)26(38)34-17-3-4-18(20(29)11-17)28(40)36-9-7-15(8-10-36)27(39)37-13-16(32)14-37;3-2(4,5)1(6)7/h3-6,11-12,15-16H,7-10,13-14,32H2,1-2H3,(H,34,38);(H,6,7)
InChIKeyQXGKCTJETLZTER-UHFFFAOYSA-N
XLogP3.93
TPSA160.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.05
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 156807780) is N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)N5CC(N)C5)CC4)c(Cl)c3)n2C)c(F)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXGKCTJETLZTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF2N6O4.C2HF3O2/c1-35-21(19-5-6-22(41-2)24(31)23(19)30)12-33-25(35)26(38)34-17-3-4-18(20(29)11-17)28(40)36-9-7-15(8-10-36)27(39)37-13-16(32)14-37;3-2(4,5)1(6)7/h3-6,11-12,15-16H,7-10,13-14,32H2,1-2H3,(H,34,38);(H,6,7).
What are the key properties of N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 701.05 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-aminoazetidine-1-carbonyl)piperidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).