7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

C23H23F2N5O2 — CID 145022560

IUPAC7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(N)=O)nc3c2CCN(Cc2ccnc(C(C)(F)F)n2)C3)c(O)c1
InChIInChI=1S/C23H23F2N5O2/c1-13-3-4-16(20(31)9-13)17-10-18(21(26)32)29-19-12-30(8-6-15(17)19)11-14-5-7-27-22(28-14)23(2,24)25/h3-5,7,9-10,31H,6,8,11-12H2,1-2H3,(H2,26,32)
InChIKeyAREQFBMNUDYBBN-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.32
Rot. Bonds5

About 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (PubChem CID 145022560) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
PubChem CID145022560
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
SMILESCc1ccc(-c2cc(C(N)=O)nc3c2CCN(Cc2ccnc(C(C)(F)F)n2)C3)c(O)c1
InChIInChI=1S/C23H23F2N5O2/c1-13-3-4-16(20(31)9-13)17-10-18(21(26)32)29-19-12-30(8-6-15(17)19)11-14-5-7-27-22(28-14)23(2,24)25/h3-5,7,9-10,31H,6,8,11-12H2,1-2H3,(H2,26,32)
InChIKeyAREQFBMNUDYBBN-UHFFFAOYSA-N
XLogP3.32
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?
The IUPAC name of 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (CID 145022560) is 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.
What is the SMILES notation for 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?
The canonical SMILES for 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is Cc1ccc(-c2cc(C(N)=O)nc3c2CCN(Cc2ccnc(C(C)(F)F)n2)C3)c(O)c1.
What is the InChIKey of 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?
The InChIKey is AREQFBMNUDYBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-13-3-4-16(20(31)9-13)17-10-18(21(26)32)29-19-12-30(8-6-15(17)19)11-14-5-7-27-22(28-14)23(2,24)25/h3-5,7,9-10,31H,6,8,11-12H2,1-2H3,(H2,26,32).
What are the key properties of 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?
7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1,1-difluoroethyl)pyrimidin-4-yl]methyl]-4-(2-hydroxy-4-methylphenyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 145022560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).