3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one

C24H25ClF2N6O5 — CID 154674850

IUPAC3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(CO)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3[C@@H](C)C2OCCCO2)c1=O
InChIInChI=1S/C24H25ClF2N6O5/c1-3-30-18(11-34)29-33(24(30)36)21-17(27)10-14-20(28-21)31(13(2)23-37-8-5-9-38-23)12-32(22(14)35)19-15(25)6-4-7-16(19)26/h4,6-7,10,13,23,34H,3,5,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyVNSFXCXYVWDQEG-ZDUSSCGKSA-N
MW550.95 g/mol
LogP2.45
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one

3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 154674850) has the molecular formula C24H25ClF2N6O5 and a molecular weight of 550.95 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID154674850
Molecular FormulaC24H25ClF2N6O5
Molecular Weight550.95 g/mol
Exact Mass550.15
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCn1c(CO)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3[C@@H](C)C2OCCCO2)c1=O
InChIInChI=1S/C24H25ClF2N6O5/c1-3-30-18(11-34)29-33(24(30)36)21-17(27)10-14-20(28-21)31(13(2)23-37-8-5-9-38-23)12-32(22(14)35)19-15(25)6-4-7-16(19)26/h4,6-7,10,13,23,34H,3,5,8-9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyVNSFXCXYVWDQEG-ZDUSSCGKSA-N
XLogP2.45
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.95
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 154674839
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 154674837
3-(2-chloro-6-fluorophenyl)-7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-pentan-2-yl-2H-quinazolin-4-one
CID 155046693
3-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-2H-quinazolin-4-one
CID 155046675
2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 166946825
(4R)-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 155056573
[6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(1R)-1-fluoroethoxy]-3-pyridinyl]boronic acid
CID 169021396
2-(2-chloro-4,6-dimethyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 155046676
N-(2-chloro-5-methylphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 154983865
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-fluorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 154983968
2-[5-[2-(4-chloro-3-methyl-1,2-thiazol-5-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
CID 165038133
N-(4-chloro-2-methyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642133

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one (CID 154674850) is 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one is CCn1c(CO)nn(-c2nc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3[C@@H](C)C2OCCCO2)c1=O.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VNSFXCXYVWDQEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25ClF2N6O5/c1-3-30-18(11-34)29-33(24(30)36)21-17(27)10-14-20(28-21)31(13(2)23-37-8-5-9-38-23)12-32(22(14)35)19-15(25)6-4-7-16(19)26/h4,6-7,10,13,23,34H,3,5,8-9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one?
3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 550.95 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154674850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).