6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide

C20H27FN6O — CID 178150810

IUPAC6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(NC(CN2CCN[C@H](C)C2)c2ccc(C)c(F)c2)nn1
InChIInChI=1S/C20H27FN6O/c1-13-4-5-15(10-16(13)21)18(12-27-9-8-23-14(2)11-27)24-19-7-6-17(25-26-19)20(28)22-3/h4-7,10,14,18,23H,8-9,11-12H2,1-3H3,(H,22,28)(H,24,26)/t14-,18?/m1/s1
InChIKeyHFBGVCWNFXNGDY-IKJXHCRLSA-N
MW386.48 g/mol
LogP1.73
Rot. Bonds6

About 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide

6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide (PubChem CID 178150810) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
PubChem CID178150810
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(NC(CN2CCN[C@H](C)C2)c2ccc(C)c(F)c2)nn1
InChIInChI=1S/C20H27FN6O/c1-13-4-5-15(10-16(13)21)18(12-27-9-8-23-14(2)11-27)24-19-7-6-17(25-26-19)20(28)22-3/h4-7,10,14,18,23H,8-9,11-12H2,1-3H3,(H,22,28)(H,24,26)/t14-,18?/m1/s1
InChIKeyHFBGVCWNFXNGDY-IKJXHCRLSA-N
XLogP1.73
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide (CID 178150810) is 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1ccc(NC(CN2CCN[C@H](C)C2)c2ccc(C)c(F)c2)nn1.
What is the InChIKey of 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide?
The InChIKey is HFBGVCWNFXNGDY-IKJXHCRLSA-N. The full InChI is InChI=1S/C20H27FN6O/c1-13-4-5-15(10-16(13)21)18(12-27-9-8-23-14(2)11-27)24-19-7-6-17(25-26-19)20(28)22-3/h4-7,10,14,18,23H,8-9,11-12H2,1-3H3,(H,22,28)(H,24,26)/t14-,18?/m1/s1.
What are the key properties of 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide?
6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 178150810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).