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

C31H31Cl2FN8O2 — CID 170708622

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

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine (PubChem CID 170708622) has the molecular formula C31H31Cl2FN8O2 and a molecular weight of 637.55 g/mol. Its IUPAC name is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine
• PubChem CID: 170708622
• Molecular Formula: C31H31Cl2FN8O2
• Molecular Weight: 637.55 g/mol
• Exact Mass: 636.19
• IUPAC Name: 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine
• SMILES: C[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(N)(c4cnn(C)c4)C3)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C31H31Cl2FN8O2/c1-18(28-23(32)13-36-14-24(28)33)44-21-6-7-26-22(10-21)29(39-42(26)27-5-3-4-8-43-27)19-9-25(34)30(37-11-19)41-16-31(35,17-41)20-12-38-40(2)15-20/h6-7,9-15,18,27H,3-5,8,16-17,35H2,1-2H3/t18-,27?/m1/s1
• InChIKey: DCNMHRVHIMRXHK-XZATXCMXSA-N
• XLogP: 6.19
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.55
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine (CID 170708622) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine.

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

The canonical SMILES for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(N)(c4cnn(C)c4)C3)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

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

The InChIKey is DCNMHRVHIMRXHK-XZATXCMXSA-N. The full InChI is InChI=1S/C31H31Cl2FN8O2/c1-18(28-23(32)13-36-14-24(28)33)44-21-6-7-26-22(10-21)29(39-42(26)27-5-3-4-8-43-27)19-9-25(34)30(37-11-19)41-16-31(35,17-41)20-12-38-40(2)15-20/h6-7,9-15,18,27H,3-5,8,16-17,35H2,1-2H3/t18-,27?/m1/s1.

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

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine has a molecular weight of 637.55 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine is sourced from PubChem (CID 170708622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).