[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C32H32FN9O — CID 176777129

IUPAC[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nn(Cc3cccc(F)c3)cc2-c2ccnc(-c3nc4c([nH]3)CN(C(=O)N3CCN(C)CC3)C4)c2)n1
InChIInChI=1S/C32H32FN9O/c1-21-5-3-8-26(35-21)30-25(18-42(38-30)17-22-6-4-7-24(33)15-22)23-9-10-34-27(16-23)31-36-28-19-41(20-29(28)37-31)32(43)40-13-11-39(2)12-14-40/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3,(H,36,37)
InChIKeyGFRDFLUERDDQRV-UHFFFAOYSA-N
MW577.67 g/mol
LogP4.58
Rot. Bonds5

About [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 176777129) has the molecular formula C32H32FN9O and a molecular weight of 577.67 g/mol. Its IUPAC name is [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID176777129
Molecular FormulaC32H32FN9O
Molecular Weight577.67 g/mol
Exact Mass577.27
IUPAC Name[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(-c2nn(Cc3cccc(F)c3)cc2-c2ccnc(-c3nc4c([nH]3)CN(C(=O)N3CCN(C)CC3)C4)c2)n1
InChIInChI=1S/C32H32FN9O/c1-21-5-3-8-26(35-21)30-25(18-42(38-30)17-22-6-4-7-24(33)15-22)23-9-10-34-27(16-23)31-36-28-19-41(20-29(28)37-31)32(43)40-13-11-39(2)12-14-40/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3,(H,36,37)
InChIKeyGFRDFLUERDDQRV-UHFFFAOYSA-N
XLogP4.58
TPSA99.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 176777129) is [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(-c2nn(Cc3cccc(F)c3)cc2-c2ccnc(-c3nc4c([nH]3)CN(C(=O)N3CCN(C)CC3)C4)c2)n1.
What is the InChIKey of [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GFRDFLUERDDQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O/c1-21-5-3-8-26(35-21)30-25(18-42(38-30)17-22-6-4-7-24(33)15-22)23-9-10-34-27(16-23)31-36-28-19-41(20-29(28)37-31)32(43)40-13-11-39(2)12-14-40/h3-10,15-16,18H,11-14,17,19-20H2,1-2H3,(H,36,37).
What are the key properties of [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 577.67 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-[(3-fluorophenyl)methyl]-3-(6-methyl-2-pyridinyl)pyrazol-4-yl]-2-pyridinyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 176777129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).