N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine

C25H26FN5O2 — CID 170112512

IUPACN-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCC4(CC3)COC4)cnc12
InChIInChI=1S/C25H26FN5O2/c1-15(18-4-3-5-19-21(26)12-33-23(18)19)28-24-20-10-17(11-27-22(20)16(2)29-30-24)31-8-6-25(7-9-31)13-32-14-25/h3-5,10-12,15H,6-9,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyNQGLXPHTSQHBET-OAHLLOKOSA-N
MW447.51 g/mol
LogP5.01
Rot. Bonds4

About N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine

N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine (PubChem CID 170112512) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine
PubChem CID170112512
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine
SMILESCc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCC4(CC3)COC4)cnc12
InChIInChI=1S/C25H26FN5O2/c1-15(18-4-3-5-19-21(26)12-33-23(18)19)28-24-20-10-17(11-27-22(20)16(2)29-30-24)31-8-6-25(7-9-31)13-32-14-25/h3-5,10-12,15H,6-9,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1
InChIKeyNQGLXPHTSQHBET-OAHLLOKOSA-N
XLogP5.01
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine with MolForge

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Related Compounds

8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112966
[4-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112786
1-[5-[[(1R)-1-(3-fluoro-2-methylphenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111438
1-[5-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112128
1-[5-[[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]piperidin-4-ol
CID 170111430
5-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-8-methyl-3-morpholin-4-yl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170113991
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
(3S)-1-[5-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112055
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111923
3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2-chloro-3-fluorophenyl)ethyl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170111209
1-[5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-3-methylazetidin-3-ol
CID 170110748

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine?
The IUPAC name of N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine (CID 170112512) is N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine.
What is the SMILES notation for N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine?
The canonical SMILES for N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine is Cc1nnc(N[C@H](C)c2cccc3c(F)coc23)c2cc(N3CCC4(CC3)COC4)cnc12.
What is the InChIKey of N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine?
The InChIKey is NQGLXPHTSQHBET-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-15(18-4-3-5-19-21(26)12-33-23(18)19)28-24-20-10-17(11-27-22(20)16(2)29-30-24)31-8-6-25(7-9-31)13-32-14-25/h3-5,10-12,15H,6-9,13-14H2,1-2H3,(H,28,30)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine?
N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine has a molecular weight of 447.51 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]-8-methyl-3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[2,3-d]pyridazin-5-amine is sourced from PubChem (CID 170112512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).