5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine

C38H49F2N3O2 — CID 19050322

IUPAC5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine
SMILESFC1(F)c2nc(-c3ncc(-c4ccc(OCCCCCCC5CC5)cc4)cn3)ccc2OC1CCCCCCCCCC1CC1
InChIInChI=1S/C38H49F2N3O2/c39-38(40)35(14-10-5-3-1-2-4-8-12-28-15-16-28)45-34-24-23-33(43-36(34)38)37-41-26-31(27-42-37)30-19-21-32(22-20-30)44-25-11-7-6-9-13-29-17-18-29/h19-24,26-29,35H,1-18,25H2
InChIKeyMAIHNXIRUBGBKW-UHFFFAOYSA-N
MW617.83 g/mol
LogP10.72
Rot. Bonds20

About 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine

5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine (PubChem CID 19050322) has the molecular formula C38H49F2N3O2 and a molecular weight of 617.83 g/mol. Its IUPAC name is 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine.

Molecular Properties

Compound Name5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine
PubChem CID19050322
Molecular FormulaC38H49F2N3O2
Molecular Weight617.83 g/mol
Exact Mass617.38
IUPAC Name5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine
SMILESFC1(F)c2nc(-c3ncc(-c4ccc(OCCCCCCC5CC5)cc4)cn3)ccc2OC1CCCCCCCCCC1CC1
InChIInChI=1S/C38H49F2N3O2/c39-38(40)35(14-10-5-3-1-2-4-8-12-28-15-16-28)45-34-24-23-33(43-36(34)38)37-41-26-31(27-42-37)30-19-21-32(22-20-30)44-25-11-7-6-9-13-29-17-18-29/h19-24,26-29,35H,1-18,25H2
InChIKeyMAIHNXIRUBGBKW-UHFFFAOYSA-N
XLogP10.72
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-2-heptyl-5-[5-(4-octoxyphenyl)pyrimidin-2-yl]-2H-furo[3,2-b]pyridine
CID 19050461
5-[4-(4-butoxybutoxy)phenyl]-2-(3,3,4-trifluoro-2-heptyl-2H-1-benzofuran-5-yl)pyrimidine
CID 19050271
CID 19050334
CID 19050334
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
CID 19859736
5-(7-cyclopentylheptoxy)-2-[4-(7-cyclopentylheptoxy)phenyl]pyrimidine
CID 19083536
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
5-(4-heptylphenyl)-2-[3,3,4-trifluoro-2-(4-hexoxybutyl)-2H-1-benzofuran-5-yl]pyrimidine
CID 19050336
5-[2-(4-heptylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine;5-[2-(4-nonylcyclohexyl)ethyl]-2-(4-octoxyphenyl)pyrimidine
CID 157335064

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine?
The IUPAC name of 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine (CID 19050322) is 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine.
What is the SMILES notation for 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine?
The canonical SMILES for 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine is FC1(F)c2nc(-c3ncc(-c4ccc(OCCCCCCC5CC5)cc4)cn3)ccc2OC1CCCCCCCCCC1CC1.
What is the InChIKey of 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine?
The InChIKey is MAIHNXIRUBGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F2N3O2/c39-38(40)35(14-10-5-3-1-2-4-8-12-28-15-16-28)45-34-24-23-33(43-36(34)38)37-41-26-31(27-42-37)30-19-21-32(22-20-30)44-25-11-7-6-9-13-29-17-18-29/h19-24,26-29,35H,1-18,25H2.
What are the key properties of 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine?
5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine has a molecular weight of 617.83 g/mol, XLogP of 10.72, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(6-cyclopropylhexoxy)phenyl]pyrimidin-2-yl]-2-(9-cyclopropylnonyl)-3,3-difluoro-2H-furo[3,2-b]pyridine is sourced from PubChem (CID 19050322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).