1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine

C31H33Cl2N9O2 — CID 170708915

About 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine

1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine (PubChem CID 170708915) has the molecular formula C31H33Cl2N9O2 and a molecular weight of 634.57 g/mol. Its IUPAC name is 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine
• PubChem CID: 170708915
• Molecular Formula: C31H33Cl2N9O2
• Molecular Weight: 634.57 g/mol
• Exact Mass: 633.21
• IUPAC Name: 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine
• SMILES: C[C@@H](Oc1ccc2c(c1)c(-c1ccc(N3CC(N)(Cc4ccn(C)n4)C3)nn1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H33Cl2N9O2/c1-19(29-23(32)15-35-16-24(29)33)44-21-6-8-26-22(13-21)30(39-42(26)28-5-3-4-12-43-28)25-7-9-27(37-36-25)41-17-31(34,18-41)14-20-10-11-40(2)38-20/h6-11,13,15-16,19,28H,3-5,12,14,17-18,34H2,1-2H3/t19-,28?/m1/s1
• InChIKey: RQTYJOCDLJYICY-OJQMSQGESA-N
• XLogP: 5.53
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine?

The IUPAC name of 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine (CID 170708915) is 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine.

What is the SMILES notation for 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine?

The canonical SMILES for 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine is C[C@@H](Oc1ccc2c(c1)c(-c1ccc(N3CC(N)(Cc4ccn(C)n4)C3)nn1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

What is the InChIKey of 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine?

The InChIKey is RQTYJOCDLJYICY-OJQMSQGESA-N. The full InChI is InChI=1S/C31H33Cl2N9O2/c1-19(29-23(32)15-35-16-24(29)33)44-21-6-8-26-22(13-21)30(39-42(26)28-5-3-4-12-43-28)25-7-9-27(37-36-25)41-17-31(34,18-41)14-20-10-11-40(2)38-20/h6-11,13,15-16,19,28H,3-5,12,14,17-18,34H2,1-2H3/t19-,28?/m1/s1.

What are the key properties of 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine?

1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine has a molecular weight of 634.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]pyridazin-3-yl]-3-[(1-methylpyrazol-3-yl)methyl]azetidin-3-amine is sourced from PubChem (CID 170708915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).