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

C29H35F3N6O2 — CID 163257219

IUPAC1-[[(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
SMILESC[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCN(C(=O)C4CCN(C)CC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H35F3N6O2/c1-17(20-5-4-6-21(25(20)30)26(31)32)34-27-22-15-24(33-16-23(22)29(40)37(3)35-27)18-9-13-38(14-10-18)28(39)19-7-11-36(2)12-8-19/h4-6,15-19,26H,7-14H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyHTKKYCSLUFANSM-QGZVFWFLSA-N
MW556.63 g/mol
LogP4.63
Rot. Bonds6

About 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

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 (PubChem CID 163257219) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID163257219
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name1-[[(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
SMILESC[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCN(C(=O)C4CCN(C)CC4)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C29H35F3N6O2/c1-17(20-5-4-6-21(25(20)30)26(31)32)34-27-22-15-24(33-16-23(22)29(40)37(3)35-27)18-9-13-38(14-10-18)28(39)19-7-11-36(2)12-8-19/h4-6,15-19,26H,7-14H2,1-3H3,(H,34,35)/t17-/m1/s1
InChIKeyHTKKYCSLUFANSM-QGZVFWFLSA-N
XLogP4.63
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
6-[1-(cyclopropanecarbonyl)-3-methylazetidin-3-yl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223856
1-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-(1-methylpiperidin-3-yl)-3H-pyrido[3,4-d]pyridazin-4-one
CID 175762847
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-[(3R)-1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 166147585
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223742
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(2R)-6,6-difluorospiro[2.5]octan-2-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223741
8-bromo-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[(3R,4R)-3-fluorooxan-4-yl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223728
(2S)-1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 162680250
3-[1-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-3-methyl-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidine-1-carboxylic acid
CID 175762869
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
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
3-[4-[1-[[5-[1-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-2-fluorophenyl]methyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 176710313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1nn(C)c(=O)c2cnc(C3CCN(C(=O)C4CCN(C)CC4)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 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?
The InChIKey is HTKKYCSLUFANSM-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c1-17(20-5-4-6-21(25(20)30)26(31)32)34-27-22-15-24(33-16-23(22)29(40)37(3)35-27)18-9-13-38(14-10-18)28(39)19-7-11-36(2)12-8-19/h4-6,15-19,26H,7-14H2,1-3H3,(H,34,35)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 556.63 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163257219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).