5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

C22H27FN4O2 — CID 169230497

IUPAC5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C4CC4)cc3O)c3c2COCC3)C1
InChIInChI=1S/C22H27FN4O2/c1-27-10-15(23)9-16(11-27)24-22-19-12-29-7-6-17(19)21(25-26-22)18-5-4-14(8-20(18)28)13-2-3-13/h4-5,8,13,15-16,28H,2-3,6-7,9-12H2,1H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyGPTPUECDVRTGBR-HZPDHXFCSA-N
MW398.48 g/mol
LogP3.25
Rot. Bonds4

About 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol

5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (PubChem CID 169230497) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
PubChem CID169230497
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
SMILESCN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C4CC4)cc3O)c3c2COCC3)C1
InChIInChI=1S/C22H27FN4O2/c1-27-10-15(23)9-16(11-27)24-22-19-12-29-7-6-17(19)21(25-26-22)18-5-4-14(8-20(18)28)13-2-3-13/h4-5,8,13,15-16,28H,2-3,6-7,9-12H2,1H3,(H,24,26)/t15-,16-/m1/s1
InChIKeyGPTPUECDVRTGBR-HZPDHXFCSA-N
XLogP3.25
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol with MolForge

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Related Compounds

5-methoxy-2-[4-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 170163759
2-[4-(cyclohexylamino)-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 169230474
2-[1-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]phenol
CID 170163260
2-[4-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137594
2-[4-[[1-(2-methoxyethyl)piperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]-5-methylphenol
CID 170166407
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238
5-chloro-2-[4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol
CID 166487686
2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402
2-[6-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368068
4-[(1R,9S)-3-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-12-oxa-4,5-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]phenol
CID 177370307
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944
5-ethynyl-2-[4-[[(3R)-oxolan-3-yl]amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 170022173

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol (CID 169230497) is 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C4CC4)cc3O)c3c2COCC3)C1.
What is the InChIKey of 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is GPTPUECDVRTGBR-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-27-10-15(23)9-16(11-27)24-22-19-12-29-7-6-17(19)21(25-26-22)18-5-4-14(8-20(18)28)13-2-3-13/h4-5,8,13,15-16,28H,2-3,6-7,9-12H2,1H3,(H,24,26)/t15-,16-/m1/s1.
What are the key properties of 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol?
5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 398.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[4-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 169230497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).