2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C24H25ClFN5O3 — CID 155209673

IUPAC2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESC=C(C)C1=CN(c2c(C)cnc(OC)c2Cl)Cc2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21
InChIInChI=1S/C24H25ClFN5O3/c1-6-30-20(12-32)28-31(24(30)33)19-8-16-15(7-18(19)26)10-29(11-17(16)13(2)3)22-14(4)9-27-23(34-5)21(22)25/h7-9,11,32H,2,6,10,12H2,1,3-5H3
InChIKeyPVVJHKRLTQSZMD-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 155209673) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID155209673
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESC=C(C)C1=CN(c2c(C)cnc(OC)c2Cl)Cc2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21
InChIInChI=1S/C24H25ClFN5O3/c1-6-30-20(12-32)28-31(24(30)33)19-8-16-15(7-18(19)26)10-29(11-17(16)13(2)3)22-14(4)9-27-23(34-5)21(22)25/h7-9,11,32H,2,6,10,12H2,1,3-5H3
InChIKeyPVVJHKRLTQSZMD-UHFFFAOYSA-N
XLogP3.99
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

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
(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
4-tert-butyl-2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoroisoquinolin-1-one
CID 155223174
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
2-(2-chloro-3-methoxyphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209463
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methoxyphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209536
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209661
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-(2-methoxy-5-methyl-4-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642116
N-(5-chloro-2-methoxy-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 154642112
N-(3-chloro-5-methoxy-2-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 154642227
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
CID 154993189
[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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 155209673) is 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is C=C(C)C1=CN(c2c(C)cnc(OC)c2Cl)Cc2cc(F)c(-n3nc(CO)n(CC)c3=O)cc21.
What is the InChIKey of 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is PVVJHKRLTQSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-6-30-20(12-32)28-31(24(30)33)19-8-16-15(7-18(19)26)10-29(11-17(16)13(2)3)22-14(4)9-27-23(34-5)21(22)25/h7-9,11,32H,2,6,10,12H2,1,3-5H3.
What are the key properties of 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 485.95 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-methoxy-5-methyl-4-pyridinyl)-7-fluoro-4-prop-1-en-2-yl-1H-isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155209673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).