[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone

C28H29FN6OS — CID 172570497

IUPAC[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone
SMILESCCCSNc1cccc(-c2cn(-c3ccc(C(=O)N4CCNCC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C28H29FN6OS/c1-2-18-37-33-25-5-3-4-23(26(25)29)24-19-35(32-27(24)20-10-12-30-13-11-20)22-8-6-21(7-9-22)28(36)34-16-14-31-15-17-34/h3-13,19,31,33H,2,14-18H2,1H3
InChIKeyKIEOPLZHQHBSQC-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.26
Rot. Bonds8

About [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone

[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 172570497) has the molecular formula C28H29FN6OS and a molecular weight of 516.65 g/mol. Its IUPAC name is [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID172570497
Molecular FormulaC28H29FN6OS
Molecular Weight516.65 g/mol
Exact Mass516.21
IUPAC Name[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone
SMILESCCCSNc1cccc(-c2cn(-c3ccc(C(=O)N4CCNCC4)cc3)nc2-c2ccncc2)c1F
InChIInChI=1S/C28H29FN6OS/c1-2-18-37-33-25-5-3-4-23(26(25)29)24-19-35(32-27(24)20-10-12-30-13-11-20)22-8-6-21(7-9-22)28(36)34-16-14-31-15-17-34/h3-13,19,31,33H,2,14-18H2,1H3
InChIKeyKIEOPLZHQHBSQC-UHFFFAOYSA-N
XLogP5.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone (CID 172570497) is [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone is CCCSNc1cccc(-c2cn(-c3ccc(C(=O)N4CCNCC4)cc3)nc2-c2ccncc2)c1F.
What is the InChIKey of [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is KIEOPLZHQHBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6OS/c1-2-18-37-33-25-5-3-4-23(26(25)29)24-19-35(32-27(24)20-10-12-30-13-11-20)22-8-6-21(7-9-22)28(36)34-16-14-31-15-17-34/h3-13,19,31,33H,2,14-18H2,1H3.
What are the key properties of [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone?
[4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 516.65 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 172570497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).