5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

C25H27ClN4O4 — CID 71730532

IUPAC5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O
InChIInChI=1S/C25H27ClN4O4/c1-17-9-18(13-29-8-2-3-21(29)15-31)4-7-23(17)24(32)14-30-25(33)10-22(12-28-30)34-16-20-6-5-19(26)11-27-20/h4-7,9-12,21,31H,2-3,8,13-16H2,1H3/t21-/m0/s1
InChIKeyWKWVEVDSQVPIRD-NRFANRHFSA-N
MW482.97 g/mol
LogP3.02
Rot. Bonds9

About 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730532) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730532
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O
InChIInChI=1S/C25H27ClN4O4/c1-17-9-18(13-29-8-2-3-21(29)15-31)4-7-23(17)24(32)14-30-25(33)10-22(12-28-30)34-16-20-6-5-19(26)11-27-20/h4-7,9-12,21,31H,2-3,8,13-16H2,1H3/t21-/m0/s1
InChIKeyWKWVEVDSQVPIRD-NRFANRHFSA-N
XLogP3.02
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730532) is 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Cl)cn2)cc1=O.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is WKWVEVDSQVPIRD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-17-9-18(13-29-8-2-3-21(29)15-31)4-7-23(17)24(32)14-30-25(33)10-22(12-28-30)34-16-20-6-5-19(26)11-27-20/h4-7,9-12,21,31H,2-3,8,13-16H2,1H3/t21-/m0/s1.
What are the key properties of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 482.97 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).