2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one

C39H44F6N8O4 — CID 160829481

IUPAC2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESCN1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OC[C@H]2C[C@@H]2CF)CC1.O=c1c(OC[C@H]2C[C@@H]2CF)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F3N4O2.C19H21F3N4O2/c1-25-2-4-26(5-3-25)18-11-24-27(17-8-15(22)7-16(23)9-17)20(28)19(18)29-12-14-6-13(14)10-21;20-9-12-5-13(12)11-28-18-17(25-3-1-23-2-4-25)10-24-26(19(18)27)16-7-14(21)6-15(22)8-16/h7-9,11,13-14H,2-6,10,12H2,1H3;6-8,10,12-13,23H,1-5,9,11H2/t13-,14-;12-,13-/m11/s1
InChIKeySGPNEKFNDDRSMO-URCKWTPPSA-N
MW802.82 g/mol
LogP4.15
Rot. Bonds12

About 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one

2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one (PubChem CID 160829481) has the molecular formula C39H44F6N8O4 and a molecular weight of 802.82 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
PubChem CID160829481
Molecular FormulaC39H44F6N8O4
Molecular Weight802.82 g/mol
Exact Mass802.34
IUPAC Name2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one
SMILESCN1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OC[C@H]2C[C@@H]2CF)CC1.O=c1c(OC[C@H]2C[C@@H]2CF)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F3N4O2.C19H21F3N4O2/c1-25-2-4-26(5-3-25)18-11-24-27(17-8-15(22)7-16(23)9-17)20(28)19(18)29-12-14-6-13(14)10-21;20-9-12-5-13(12)11-28-18-17(25-3-1-23-2-4-25)10-24-26(19(18)27)16-7-14(21)6-15(22)8-16/h7-9,11,13-14H,2-6,10,12H2,1H3;6-8,10,12-13,23H,1-5,9,11H2/t13-,14-;12-,13-/m11/s1
InChIKeySGPNEKFNDDRSMO-URCKWTPPSA-N
XLogP4.15
TPSA109.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one (CID 160829481) is 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one is CN1CCN(c2cnn(-c3cc(F)cc(F)c3)c(=O)c2OC[C@H]2C[C@@H]2CF)CC1.O=c1c(OC[C@H]2C[C@@H]2CF)c(N2CCNCC2)cnn1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is SGPNEKFNDDRSMO-URCKWTPPSA-N. The full InChI is InChI=1S/C20H23F3N4O2.C19H21F3N4O2/c1-25-2-4-26(5-3-25)18-11-24-27(17-8-15(22)7-16(23)9-17)20(28)19(18)29-12-14-6-13(14)10-21;20-9-12-5-13(12)11-28-18-17(25-3-1-23-2-4-25)10-24-26(19(18)27)16-7-14(21)6-15(22)8-16/h7-9,11,13-14H,2-6,10,12H2,1H3;6-8,10,12-13,23H,1-5,9,11H2/t13-,14-;12-,13-/m11/s1.
What are the key properties of 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one?
2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 802.82 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one;2-(3,5-difluorophenyl)-4-[[(1S,2S)-2-(fluoromethyl)cyclopropyl]methoxy]-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 160829481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).