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

C28H31F2N3O5 — CID 134609410

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CO)CCOCC2)c1
InChIInChI=1S/C28H31F2N3O5/c1-18-3-4-21(32-26(36)19-5-8-31-23(13-19)27(2,29)30)16-22(18)20-14-24(33-25(15-20)38-12-9-34)28(17-35)6-10-37-11-7-28/h3-5,8,13-16,34-35H,6-7,9-12,17H2,1-2H3,(H,32,36)
InChIKeyXMHHXHXIHPJJAE-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.23
Rot. Bonds9

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

2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609410) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609410
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CO)CCOCC2)c1
InChIInChI=1S/C28H31F2N3O5/c1-18-3-4-21(32-26(36)19-5-8-31-23(13-19)27(2,29)30)16-22(18)20-14-24(33-25(15-20)38-12-9-34)28(17-35)6-10-37-11-7-28/h3-5,8,13-16,34-35H,6-7,9-12,17H2,1-2H3,(H,32,36)
InChIKeyXMHHXHXIHPJJAE-UHFFFAOYSA-N
XLogP4.23
TPSA113.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609410) is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CO)CCOCC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is XMHHXHXIHPJJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-18-3-4-21(32-26(36)19-5-8-31-23(13-19)27(2,29)30)16-22(18)20-14-24(33-25(15-20)38-12-9-34)28(17-35)6-10-37-11-7-28/h3-5,8,13-16,34-35H,6-7,9-12,17H2,1-2H3,(H,32,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).