4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one

C22H25F2N5O — CID 168985343

IUPAC4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)c2)c2cn(C3CCCC3)c(=O)cc12
InChIInChI=1S/C22H25F2N5O/c1-12(14-7-15(21(23)24)9-16(25)8-14)26-22-19-11-29(17-5-3-4-6-17)20(30)10-18(19)13(2)27-28-22/h7-12,17,21H,3-6,25H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyPBFWDDBLLQALTN-GFCCVEGCSA-N
MW413.47 g/mol
LogP4.91
Rot. Bonds5

About 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one

4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one (PubChem CID 168985343) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one
PubChem CID168985343
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)c2)c2cn(C3CCCC3)c(=O)cc12
InChIInChI=1S/C22H25F2N5O/c1-12(14-7-15(21(23)24)9-16(25)8-14)26-22-19-11-29(17-5-3-4-6-17)20(30)10-18(19)13(2)27-28-22/h7-12,17,21H,3-6,25H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyPBFWDDBLLQALTN-GFCCVEGCSA-N
XLogP4.91
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
6-(1-acetylpyrrolidin-3-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methylpyrido[3,4-d]pyridazin-7-one
CID 170700202
1-chloro-6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 170700187
6-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methoxypyrido[3,4-d]pyridazin-7-one
CID 170700139
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 176710261
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-2-methyl-6-[(3R)-oxan-3-yl]pyrido[3,4-d]pyridazine-1,7-dione
CID 174223742
6-cyclopropyl-1-methyl-3H-pyrido[3,4-d]pyridazine-4,7-dione
CID 170700155
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932
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
4-[[(1S)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2-methyl-6-(oxan-4-yl)pyrido[3,4-d]pyridazine-1,7-dione
CID 170776048
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 155687153

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one (CID 168985343) is 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)F)c2)c2cn(C3CCCC3)c(=O)cc12.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one?
The InChIKey is PBFWDDBLLQALTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-12(14-7-15(21(23)24)9-16(25)8-14)26-22-19-11-29(17-5-3-4-6-17)20(30)10-18(19)13(2)27-28-22/h7-12,17,21H,3-6,25H2,1-2H3,(H,26,28)/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one?
4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one has a molecular weight of 413.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(difluoromethyl)phenyl]ethyl]amino]-6-cyclopentyl-1-methylpyrido[3,4-d]pyridazin-7-one is sourced from PubChem (CID 168985343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).