2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C31H36F2N4O3 — CID 135133632

IUPAC2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1
InChIInChI=1S/C31H36F2N4O3/c1-3-31(32,33)28-17-22(6-11-34-28)30(39)35-24-5-4-20(2)26(19-24)23-16-27(21-9-14-40-15-10-21)36-29(18-23)37-12-7-25(38)8-13-37/h4-6,11,16-19,21,25,38H,3,7-10,12-15H2,1-2H3,(H,35,39)
InChIKeyOMRUALSQGYUQNU-UHFFFAOYSA-N
MW550.65 g/mol
LogP6.06
Rot. Bonds7

About 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 135133632) has the molecular formula C31H36F2N4O3 and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID135133632
Molecular FormulaC31H36F2N4O3
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Name2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1
InChIInChI=1S/C31H36F2N4O3/c1-3-31(32,33)28-17-22(6-11-34-28)30(39)35-24-5-4-20(2)26(19-24)23-16-27(21-9-14-40-15-10-21)36-29(18-23)37-12-7-25(38)8-13-37/h4-6,11,16-19,21,25,38H,3,7-10,12-15H2,1-2H3,(H,35,39)
InChIKeyOMRUALSQGYUQNU-UHFFFAOYSA-N
XLogP6.06
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 135133632) is 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(C4CCOCC4)nc(N4CCC(O)CC4)c3)c2)ccn1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is OMRUALSQGYUQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O3/c1-3-31(32,33)28-17-22(6-11-34-28)30(39)35-24-5-4-20(2)26(19-24)23-16-27(21-9-14-40-15-10-21)36-29(18-23)37-12-7-25(38)8-13-37/h4-6,11,16-19,21,25,38H,3,7-10,12-15H2,1-2H3,(H,35,39).
What are the key properties of 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 550.65 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 135133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).