1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

C26H31F2N5O2 — CID 170112069

About 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol

1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol (PubChem CID 170112069) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
• PubChem CID: 170112069
• Molecular Formula: C26H31F2N5O2
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
• SMILES: Cc1nnc(N[C@H](C)c2cccc(C(F)(F)OC3CC3)c2)c2cc(N3CCC(C)(O)CC3)cnc12
• InChI: InChI=1S/C26H31F2N5O2/c1-16(18-5-4-6-19(13-18)26(27,28)35-21-7-8-21)30-24-22-14-20(15-29-23(22)17(2)31-32-24)33-11-9-25(3,34)10-12-33/h4-6,13-16,21,34H,7-12H2,1-3H3,(H,30,32)/t16-/m1/s1
• InChIKey: YCRDUUNRACVHKD-MRXNPFEDSA-N
• XLogP: 5.09
• TPSA: 83.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol (CID 170112069) is 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)OC3CC3)c2)c2cc(N3CCC(C)(O)CC3)cnc12.

What is the InChIKey of 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

The InChIKey is YCRDUUNRACVHKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c1-16(18-5-4-6-19(13-18)26(27,28)35-21-7-8-21)30-24-22-14-20(15-29-23(22)17(2)31-32-24)33-11-9-25(3,34)10-12-33/h4-6,13-16,21,34H,7-12H2,1-3H3,(H,30,32)/t16-/m1/s1.

What are the key properties of 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol?

1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol has a molecular weight of 483.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 170112069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).