1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one

C22H24F3N5O — CID 175762847

IUPAC1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESC[C@@H](Nc1n[nH]c(=O)c2cnc(C3CCCN(C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)27-21-16-9-18(13-5-4-8-30(2)11-13)26-10-17(16)22(31)29-28-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,27,28)(H,29,31)/t12-,13?/m1/s1
InChIKeyFLVZODQFMSVSTP-PZORYLMUSA-N
MW431.46 g/mol
LogP4.38
Rot. Bonds5

About 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one

1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 175762847) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID175762847
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESC[C@@H](Nc1n[nH]c(=O)c2cnc(C3CCCN(C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)27-21-16-9-18(13-5-4-8-30(2)11-13)26-10-17(16)22(31)29-28-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,27,28)(H,29,31)/t12-,13?/m1/s1
InChIKeyFLVZODQFMSVSTP-PZORYLMUSA-N
XLogP4.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-piperidin-3-ylpyrido[3,4-d]pyridazin-4-one
CID 172864971
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-methyl-7-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]pyrido[3,4-d]pyridazin-4-one
CID 163257219
(3S)-3-[1-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175455337
7-[(3R)-1-methylpiperidin-3-yl]-3H-pyrido[3,4-d]pyridazin-4-one
CID 175931075
7-amino-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-methoxy-1-methylsulfonylpyrrolidin-3-yl)-2H-phthalazin-1-one
CID 167022725
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
3-[1-[1-[3-acetamido-5-(trifluoromethyl)phenyl]ethylamino]-4-oxo-3H-pyrido[3,4-d]pyridazin-7-yl]pyrrolidine-1-carboxylic acid
CID 175455073
1-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperidine-3-sulfonamide
CID 175335559
3-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114325
6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
6-N-cyclopentyl-4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methylpyrido[2,3-d]pyrimidine-4,6-diamine
CID 166527364
8-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3,3,5-trimethyl-1-[(4-methylmorpholin-2-yl)methyl]pyrrolo[3,2-g]phthalazin-2-one
CID 167310901

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one (CID 175762847) is 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one is C[C@@H](Nc1n[nH]c(=O)c2cnc(C3CCCN(C)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is FLVZODQFMSVSTP-PZORYLMUSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-12(14-6-3-7-15(19(14)23)20(24)25)27-21-16-9-18(13-5-4-8-30(2)11-13)26-10-17(16)22(31)29-28-21/h3,6-7,9-10,12-13,20H,4-5,8,11H2,1-2H3,(H,27,28)(H,29,31)/t12-,13?/m1/s1.
What are the key properties of 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one?
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 431.46 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 175762847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).