3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one

C27H28ClFN4O3 — CID 170223490

IUPAC3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one
SMILESCc1ccc(C(C)(C)O)nc1C1=NCC(C)C(n2c(C)cc(OCc3cnccc3F)c(Cl)c2=O)=C1
InChIInChI=1S/C27H28ClFN4O3/c1-15-6-7-23(27(4,5)35)32-25(15)20-11-21(16(2)12-31-20)33-17(3)10-22(24(28)26(33)34)36-14-18-13-30-9-8-19(18)29/h6-11,13,16,35H,12,14H2,1-5H3
InChIKeyYGWDKBLBFNGXEX-UHFFFAOYSA-N
MW511.00 g/mol
LogP4.83
Rot. Bonds6

About 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one

3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one (PubChem CID 170223490) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one
PubChem CID170223490
Molecular FormulaC27H28ClFN4O3
Molecular Weight511.00 g/mol
Exact Mass510.18
IUPAC Name3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one
SMILESCc1ccc(C(C)(C)O)nc1C1=NCC(C)C(n2c(C)cc(OCc3cnccc3F)c(Cl)c2=O)=C1
InChIInChI=1S/C27H28ClFN4O3/c1-15-6-7-23(27(4,5)35)32-25(15)20-11-21(16(2)12-31-20)33-17(3)10-22(24(28)26(33)34)36-14-18-13-30-9-8-19(18)29/h6-11,13,16,35H,12,14H2,1-5H3
InChIKeyYGWDKBLBFNGXEX-UHFFFAOYSA-N
XLogP4.83
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one (CID 170223490) is 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one is Cc1ccc(C(C)(C)O)nc1C1=NCC(C)C(n2c(C)cc(OCc3cnccc3F)c(Cl)c2=O)=C1.
What is the InChIKey of 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one?
The InChIKey is YGWDKBLBFNGXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-15-6-7-23(27(4,5)35)32-25(15)20-11-21(16(2)12-31-20)33-17(3)10-22(24(28)26(33)34)36-14-18-13-30-9-8-19(18)29/h6-11,13,16,35H,12,14H2,1-5H3.
What are the key properties of 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one?
3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one has a molecular weight of 511.00 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-fluoro-3-pyridinyl)methoxy]-1-[6-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-3-methyl-2,3-dihydropyridin-4-yl]-6-methylpyridin-2-one is sourced from PubChem (CID 170223490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).