4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide

C34H34F2N4O5 — CID 71679194

IUPAC4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
SMILESCOc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C34H34F2N4O5/c1-42-31-19-23(2-4-27(31)33(41)39-12-15-40-13-9-34(35,36)10-14-40)30-20-28-32(45-30)26(6-11-38-28)22-3-5-29(24(18-22)21-37)44-25-7-16-43-17-8-25/h2-6,11,18-20,25H,7-10,12-17H2,1H3,(H,39,41)
InChIKeyOLZWKEIFSMLGRN-UHFFFAOYSA-N
MW616.67 g/mol
LogP6.06
Rot. Bonds9

About 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide

4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide (PubChem CID 71679194) has the molecular formula C34H34F2N4O5 and a molecular weight of 616.67 g/mol. Its IUPAC name is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
PubChem CID71679194
Molecular FormulaC34H34F2N4O5
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Name4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide
SMILESCOc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)NCCN1CCC(F)(F)CC1
InChIInChI=1S/C34H34F2N4O5/c1-42-31-19-23(2-4-27(31)33(41)39-12-15-40-13-9-34(35,36)10-14-40)30-20-28-32(45-30)26(6-11-38-28)22-3-5-29(24(18-22)21-37)44-25-7-16-43-17-8-25/h2-6,11,18-20,25H,7-10,12-17H2,1H3,(H,39,41)
InChIKeyOLZWKEIFSMLGRN-UHFFFAOYSA-N
XLogP6.06
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The IUPAC name of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide (CID 71679194) is 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide.
What is the SMILES notation for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The canonical SMILES for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide is COc1cc(-c2cc3nccc(-c4ccc(OC5CCOCC5)c(C#N)c4)c3o2)ccc1C(=O)NCCN1CCC(F)(F)CC1.
What is the InChIKey of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
The InChIKey is OLZWKEIFSMLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O5/c1-42-31-19-23(2-4-27(31)33(41)39-12-15-40-13-9-34(35,36)10-14-40)30-20-28-32(45-30)26(6-11-38-28)22-3-5-29(24(18-22)21-37)44-25-7-16-43-17-8-25/h2-6,11,18-20,25H,7-10,12-17H2,1H3,(H,39,41).
What are the key properties of 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide?
4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide has a molecular weight of 616.67 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-cyano-4-(oxan-4-yloxy)phenyl]furo[3,2-b]pyridin-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 71679194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).