(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone

C24H23F3N6OS — CID 24734638

IUPAC(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)nn1C
InChIInChI=1S/C24H23F3N6OS/c1-15-12-19(30-31(15)2)23(34)33-8-3-7-32(9-10-33)22-17-4-5-20(24(25,26)27)29-21(17)18(13-28-22)16-6-11-35-14-16/h4-6,11-14H,3,7-10H2,1-2H3
InChIKeyGUDVUPAWNWGASJ-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.77
Rot. Bonds3

About (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone

(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 24734638) has the molecular formula C24H23F3N6OS and a molecular weight of 500.55 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID24734638
Molecular FormulaC24H23F3N6OS
Molecular Weight500.55 g/mol
Exact Mass500.16
IUPAC Name(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)nn1C
InChIInChI=1S/C24H23F3N6OS/c1-15-12-19(30-31(15)2)23(34)33-8-3-7-32(9-10-33)22-17-4-5-20(24(25,26)27)29-21(17)18(13-28-22)16-6-11-35-14-16/h4-6,11-14H,3,7-10H2,1-2H3
InChIKeyGUDVUPAWNWGASJ-UHFFFAOYSA-N
XLogP4.77
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone (CID 24734638) is (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone is Cc1cc(C(=O)N2CCCN(c3ncc(-c4ccsc4)c4nc(C(F)(F)F)ccc34)CC2)nn1C.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is GUDVUPAWNWGASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS/c1-15-12-19(30-31(15)2)23(34)33-8-3-7-32(9-10-33)22-17-4-5-20(24(25,26)27)29-21(17)18(13-28-22)16-6-11-35-14-16/h4-6,11-14H,3,7-10H2,1-2H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone?
(1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 500.55 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-[4-[8-thiophen-3-yl-2-(trifluoromethyl)-1,6-naphthyridin-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24734638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).