2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine

C24H20FN9S2 — CID 86288318

IUPAC2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine
SMILESCc1cc(N(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN9S2/c1-17-12-22(34(30-17)19-8-6-18(25)7-9-19)31(13-20-4-2-10-32(20)23-28-26-15-35-23)14-21-5-3-11-33(21)24-29-27-16-36-24/h2-12,15-16H,13-14H2,1H3
InChIKeyCATKPSMYFQOJTR-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.81
Rot. Bonds8

About 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine

2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine (PubChem CID 86288318) has the molecular formula C24H20FN9S2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine
PubChem CID86288318
Molecular FormulaC24H20FN9S2
Molecular Weight517.62 g/mol
Exact Mass517.13
IUPAC Name2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine
SMILESCc1cc(N(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H20FN9S2/c1-17-12-22(34(30-17)19-8-6-18(25)7-9-19)31(13-20-4-2-10-32(20)23-28-26-15-35-23)14-21-5-3-11-33(21)24-29-27-16-36-24/h2-12,15-16H,13-14H2,1H3
InChIKeyCATKPSMYFQOJTR-UHFFFAOYSA-N
XLogP4.81
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine (CID 86288318) is 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine is Cc1cc(N(Cc2cccn2-c2nncs2)Cc2cccn2-c2nncs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine?
The InChIKey is CATKPSMYFQOJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN9S2/c1-17-12-22(34(30-17)19-8-6-18(25)7-9-19)31(13-20-4-2-10-32(20)23-28-26-15-35-23)14-21-5-3-11-33(21)24-29-27-16-36-24/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine?
2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine has a molecular weight of 517.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-N,N-bis[[1-(1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]pyrazol-3-amine is sourced from PubChem (CID 86288318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).