2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C25H25F2N3O4 — CID 134609600

IUPAC2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C25H25F2N3O4/c1-4-34-23-20(25(32)13-33-14-25)9-17(12-29-23)19-11-18(6-5-15(19)2)30-22(31)16-7-8-28-21(10-16)24(3,26)27/h5-12,32H,4,13-14H2,1-3H3,(H,30,31)
InChIKeyHPSMLWQYKYTEBX-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.43
Rot. Bonds7

About 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609600) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609600
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C25H25F2N3O4/c1-4-34-23-20(25(32)13-33-14-25)9-17(12-29-23)19-11-18(6-5-15(19)2)30-22(31)16-7-8-28-21(10-16)24(3,26)27/h5-12,32H,4,13-14H2,1-3H3,(H,30,31)
InChIKeyHPSMLWQYKYTEBX-UHFFFAOYSA-N
XLogP4.43
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.43
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-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609600) is 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1C1(O)COC1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is HPSMLWQYKYTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-4-34-23-20(25(32)13-33-14-25)9-17(12-29-23)19-11-18(6-5-15(19)2)30-22(31)16-7-8-28-21(10-16)24(3,26)27/h5-12,32H,4,13-14H2,1-3H3,(H,30,31).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 4.43, 7 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-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).