4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol

C25H22F2N2O4S — CID 170785428

IUPAC4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C5(O)CCC(F)(F)CC5)c4)c3o2)cn1
InChIInChI=1S/C25H22F2N2O4S/c1-34(31,32)22-6-5-17(15-29-22)21-14-20-23(33-21)19(7-12-28-20)16-3-2-4-18(13-16)24(30)8-10-25(26,27)11-9-24/h2-7,12-15,30H,8-11H2,1H3
InChIKeyBXWACERGRYNXBN-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.36
Rot. Bonds4

About 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol

4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol (PubChem CID 170785428) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol
PubChem CID170785428
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C5(O)CCC(F)(F)CC5)c4)c3o2)cn1
InChIInChI=1S/C25H22F2N2O4S/c1-34(31,32)22-6-5-17(15-29-22)21-14-20-23(33-21)19(7-12-28-20)16-3-2-4-18(13-16)24(30)8-10-25(26,27)11-9-24/h2-7,12-15,30H,8-11H2,1H3
InChIKeyBXWACERGRYNXBN-UHFFFAOYSA-N
XLogP5.36
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol?
The IUPAC name of 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol (CID 170785428) is 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol.
What is the SMILES notation for 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol?
The canonical SMILES for 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol is CS(=O)(=O)c1ccc(-c2cc3nccc(-c4cccc(C5(O)CCC(F)(F)CC5)c4)c3o2)cn1.
What is the InChIKey of 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol?
The InChIKey is BXWACERGRYNXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-34(31,32)22-6-5-17(15-29-22)21-14-20-23(33-21)19(7-12-28-20)16-3-2-4-18(13-16)24(30)8-10-25(26,27)11-9-24/h2-7,12-15,30H,8-11H2,1H3.
What are the key properties of 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol?
4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol has a molecular weight of 484.52 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[3-[2-(6-methylsulfonyl-3-pyridinyl)furo[3,2-b]pyridin-7-yl]phenyl]cyclohexan-1-ol is sourced from PubChem (CID 170785428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).