1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

C31H30FN7S — CID 86288250

IUPAC1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)N(Cc2cccn2-c2nccs2)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1
InChIInChI=1S/C31H30FN7S/c1-22(28-18-35-39(23(28)2)26-12-7-11-25(32)17-26)37(20-27-13-8-15-38(27)31-33-14-16-40-31)21-30-34-19-29(36(30)3)24-9-5-4-6-10-24/h4-19,22H,20-21H2,1-3H3
InChIKeyMNMYUBGESDQKMV-UHFFFAOYSA-N
MW551.70 g/mol
LogP6.73
Rot. Bonds9

About 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine

1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (PubChem CID 86288250) has the molecular formula C31H30FN7S and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
PubChem CID86288250
Molecular FormulaC31H30FN7S
Molecular Weight551.70 g/mol
Exact Mass551.23
IUPAC Name1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c(C(C)N(Cc2cccn2-c2nccs2)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1
InChIInChI=1S/C31H30FN7S/c1-22(28-18-35-39(23(28)2)26-12-7-11-25(32)17-26)37(20-27-13-8-15-38(27)31-33-14-16-40-31)21-30-34-19-29(36(30)3)24-9-5-4-6-10-24/h4-19,22H,20-21H2,1-3H3
InChIKeyMNMYUBGESDQKMV-UHFFFAOYSA-N
XLogP6.73
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (CID 86288250) is 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is Cc1c(C(C)N(Cc2cccn2-c2nccs2)Cc2ncc(-c3ccccc3)n2C)cnn1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The InChIKey is MNMYUBGESDQKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7S/c1-22(28-18-35-39(23(28)2)26-12-7-11-25(32)17-26)37(20-27-13-8-15-38(27)31-33-14-16-40-31)21-30-34-19-29(36(30)3)24-9-5-4-6-10-24/h4-19,22H,20-21H2,1-3H3.
What are the key properties of 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine has a molecular weight of 551.70 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(1-methyl-5-phenylimidazol-2-yl)methyl]-N-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 86288250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).