(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone

C25H21F2N3O2S — CID 174249460

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone
SMILESCSc1ccc(-c2cc3nccc(-c4ccnc(C(=O)N5CCC(F)(F)CC5)c4)c3o2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-33-18-4-2-16(3-5-18)22-15-20-23(32-22)19(7-11-28-20)17-6-10-29-21(14-17)24(31)30-12-8-25(26,27)9-13-30/h2-7,10-11,14-15H,8-9,12-13H2,1H3
InChIKeyXNSQVAKEUBSHTB-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.15
Rot. Bonds4

About (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone (PubChem CID 174249460) has the molecular formula C25H21F2N3O2S and a molecular weight of 465.53 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone
PubChem CID174249460
Molecular FormulaC25H21F2N3O2S
Molecular Weight465.53 g/mol
Exact Mass465.13
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone
SMILESCSc1ccc(-c2cc3nccc(-c4ccnc(C(=O)N5CCC(F)(F)CC5)c4)c3o2)cc1
InChIInChI=1S/C25H21F2N3O2S/c1-33-18-4-2-16(3-5-18)22-15-20-23(32-22)19(7-11-28-20)17-6-10-29-21(14-17)24(31)30-12-8-25(26,27)9-13-30/h2-7,10-11,14-15H,8-9,12-13H2,1H3
InChIKeyXNSQVAKEUBSHTB-UHFFFAOYSA-N
XLogP6.15
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone (CID 174249460) is (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone is CSc1ccc(-c2cc3nccc(-c4ccnc(C(=O)N5CCC(F)(F)CC5)c4)c3o2)cc1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone?
The InChIKey is XNSQVAKEUBSHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O2S/c1-33-18-4-2-16(3-5-18)22-15-20-23(32-22)19(7-11-28-20)17-6-10-29-21(14-17)24(31)30-12-8-25(26,27)9-13-30/h2-7,10-11,14-15H,8-9,12-13H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone has a molecular weight of 465.53 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[2-(4-methylsulfanylphenyl)furo[3,2-b]pyridin-7-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 174249460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).