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

C28H32F2N4O3 — CID 135133631

IUPAC2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1
InChIInChI=1S/C28H32F2N4O3/c1-3-28(29,30)25-15-20(6-9-31-25)27(36)33-22-5-4-18(2)23(17-22)21-14-24(19-7-12-37-13-8-19)34-26(16-21)32-10-11-35/h4-6,9,14-17,19,35H,3,7-8,10-13H2,1-2H3,(H,32,34)(H,33,36)
InChIKeyXVXJQQMXFFMSFX-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.50
Rot. Bonds9

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

2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 135133631) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID135133631
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1
InChIInChI=1S/C28H32F2N4O3/c1-3-28(29,30)25-15-20(6-9-31-25)27(36)33-22-5-4-18(2)23(17-22)21-14-24(19-7-12-37-13-8-19)34-26(16-21)32-10-11-35/h4-6,9,14-17,19,35H,3,7-8,10-13H2,1-2H3,(H,32,34)(H,33,36)
InChIKeyXVXJQQMXFFMSFX-UHFFFAOYSA-N
XLogP5.50
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 135133631) is 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is CCC(F)(F)c1cc(C(=O)Nc2ccc(C)c(-c3cc(NCCO)nc(C4CCOCC4)c3)c2)ccn1.
What is the InChIKey of 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is XVXJQQMXFFMSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-3-28(29,30)25-15-20(6-9-31-25)27(36)33-22-5-4-18(2)23(17-22)21-14-24(19-7-12-37-13-8-19)34-26(16-21)32-10-11-35/h4-6,9,14-17,19,35H,3,7-8,10-13H2,1-2H3,(H,32,34)(H,33,36).
What are the key properties of 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-N-[3-[2-(2-hydroxyethylamino)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 135133631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).