2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C25H24F3N3O4 — CID 134609523

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(F)COC2)c1
InChIInChI=1S/C25H24F3N3O4/c1-15-3-4-18(30-23(33)16-5-6-29-20(9-16)24(2,26)27)12-19(15)17-10-21(25(28)13-34-14-25)31-22(11-17)35-8-7-32/h3-6,9-12,32H,7-8,13-14H2,1-2H3,(H,30,33)
InChIKeyBVHCPVUTKBHOMO-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.38
Rot. Bonds8

About 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609523) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609523
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(F)COC2)c1
InChIInChI=1S/C25H24F3N3O4/c1-15-3-4-18(30-23(33)16-5-6-29-20(9-16)24(2,26)27)12-19(15)17-10-21(25(28)13-34-14-25)31-22(11-17)35-8-7-32/h3-6,9-12,32H,7-8,13-14H2,1-2H3,(H,30,33)
InChIKeyBVHCPVUTKBHOMO-UHFFFAOYSA-N
XLogP4.38
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609523) is 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(F)COC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is BVHCPVUTKBHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-15-3-4-18(30-23(33)16-5-6-29-20(9-16)24(2,26)27)12-19(15)17-10-21(25(28)13-34-14-25)31-22(11-17)35-8-7-32/h3-6,9-12,32H,7-8,13-14H2,1-2H3,(H,30,33).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-(3-fluorooxetan-3-yl)-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).