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

C28H26FN7S2 — CID 86287771

IUPAC(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c([C@@H](C)N(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cnn1-c1cccc(F)c1
InChIInChI=1S/C28H26FN7S2/c1-20(26-17-32-36(21(26)2)23-7-3-6-22(29)16-23)33(18-24-8-4-12-34(24)27-30-10-14-37-27)19-25-9-5-13-35(25)28-31-11-15-38-28/h3-17,20H,18-19H2,1-2H3/t20-/m1/s1
InChIKeyYTGZKYDAGZSZCX-HXUWFJFHSA-N
MW543.70 g/mol
LogP6.58
Rot. Bonds9

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

(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (PubChem CID 86287771) has the molecular formula C28H26FN7S2 and a molecular weight of 543.70 g/mol. Its IUPAC name is (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
PubChem CID86287771
Molecular FormulaC28H26FN7S2
Molecular Weight543.70 g/mol
Exact Mass543.17
IUPAC Name(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine
SMILESCc1c([C@@H](C)N(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cnn1-c1cccc(F)c1
InChIInChI=1S/C28H26FN7S2/c1-20(26-17-32-36(21(26)2)23-7-3-6-22(29)16-23)33(18-24-8-4-12-34(24)27-30-10-14-37-27)19-25-9-5-13-35(25)28-31-11-15-38-28/h3-17,20H,18-19H2,1-2H3/t20-/m1/s1
InChIKeyYTGZKYDAGZSZCX-HXUWFJFHSA-N
XLogP6.58
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine (CID 86287771) is (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is Cc1c([C@@H](C)N(Cc2cccn2-c2nccs2)Cc2cccn2-c2nccs2)cnn1-c1cccc(F)c1.
What is the InChIKey of (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
The InChIKey is YTGZKYDAGZSZCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26FN7S2/c1-20(26-17-32-36(21(26)2)23-7-3-6-22(29)16-23)33(18-24-8-4-12-34(24)27-30-10-14-37-27)19-25-9-5-13-35(25)28-31-11-15-38-28/h3-17,20H,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine?
(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine has a molecular weight of 543.70 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N,N-bis[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 86287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).