5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine

C25H26BrFN6O — CID 169193065

About 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine

5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine (PubChem CID 169193065) has the molecular formula C25H26BrFN6O and a molecular weight of 526.43 g/mol. Its IUPAC name is 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine
• PubChem CID: 169193065
• Molecular Formula: C25H26BrFN6O
• Molecular Weight: 526.43 g/mol
• Exact Mass: 525.14
• IUPAC Name: 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine
• SMILES: [2H]C(C)(Oc1cc(Br)cnc1N)c1cc(F)ccc1-c1nn(C)cc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C25H26BrFN6O/c1-15(34-23-8-19(26)11-29-25(23)28)22-9-20(27)5-6-21(22)24-18(14-32(2)31-24)7-17-10-30-33(13-17)12-16-3-4-16/h5-6,8-11,13-16H,3-4,7,12H2,1-2H3,(H2,28,29)/i15D
• InChIKey: LYMFLBUZRUQMSM-RWFJLFJASA-N
• XLogP: 5.30
• TPSA: 83.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine?

The IUPAC name of 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine (CID 169193065) is 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine.

What is the SMILES notation for 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine?

The canonical SMILES for 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine is [2H]C(C)(Oc1cc(Br)cnc1N)c1cc(F)ccc1-c1nn(C)cc1Cc1cnn(CC2CC2)c1.

What is the InChIKey of 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine?

The InChIKey is LYMFLBUZRUQMSM-RWFJLFJASA-N. The full InChI is InChI=1S/C25H26BrFN6O/c1-15(34-23-8-19(26)11-29-25(23)28)22-9-20(27)5-6-21(22)24-18(14-32(2)31-24)7-17-10-30-33(13-17)12-16-3-4-16/h5-6,8-11,13-16H,3-4,7,12H2,1-2H3,(H2,28,29)/i15D.

What are the key properties of 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine?

5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine has a molecular weight of 526.43 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[1-[2-[4-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]-1-deuterioethoxy]pyridin-2-amine is sourced from PubChem (CID 169193065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).