2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine

C24H21F3N4O — CID 135246904

IUPAC2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine
SMILESCOc1cc(F)ccc1-c1cccnc1Cc1ccc(C(F)(F)Cn2cc(C)cn2)nc1
InChIInChI=1S/C24H21F3N4O/c1-16-12-30-31(14-16)15-24(26,27)23-8-5-17(13-29-23)10-21-19(4-3-9-28-21)20-7-6-18(25)11-22(20)32-2/h3-9,11-14H,10,15H2,1-2H3
InChIKeyAOZHRBUANBCOJZ-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.18
Rot. Bonds7

About 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine

2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine (PubChem CID 135246904) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine.

Molecular Properties

Compound Name2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine
PubChem CID135246904
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine
SMILESCOc1cc(F)ccc1-c1cccnc1Cc1ccc(C(F)(F)Cn2cc(C)cn2)nc1
InChIInChI=1S/C24H21F3N4O/c1-16-12-30-31(14-16)15-24(26,27)23-8-5-17(13-29-23)10-21-19(4-3-9-28-21)20-7-6-18(25)11-22(20)32-2/h3-9,11-14H,10,15H2,1-2H3
InChIKeyAOZHRBUANBCOJZ-UHFFFAOYSA-N
XLogP5.18
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine?
The IUPAC name of 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine (CID 135246904) is 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine.
What is the SMILES notation for 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine?
The canonical SMILES for 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine is COc1cc(F)ccc1-c1cccnc1Cc1ccc(C(F)(F)Cn2cc(C)cn2)nc1.
What is the InChIKey of 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine?
The InChIKey is AOZHRBUANBCOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-16-12-30-31(14-16)15-24(26,27)23-8-5-17(13-29-23)10-21-19(4-3-9-28-21)20-7-6-18(25)11-22(20)32-2/h3-9,11-14H,10,15H2,1-2H3.
What are the key properties of 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine?
2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine has a molecular weight of 438.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-(4-methylpyrazol-1-yl)ethyl]-5-[[3-(4-fluoro-2-methoxyphenyl)-2-pyridinyl]methyl]pyridine is sourced from PubChem (CID 135246904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).