5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine

C26H28BrFN6S — CID 175954824

About 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine

5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine (PubChem CID 175954824) has the molecular formula C26H28BrFN6S and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine
• PubChem CID: 175954824
• Molecular Formula: C26H28BrFN6S
• Molecular Weight: 555.52 g/mol
• Exact Mass: 554.13
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine
• SMILES: C[C@@H](Sc1cc(Br)cnc1N)c1cc(F)ccc1-c1nn(C)cc1CC1=CC(=CC2CC2)N(C)N1
• InChI: InChI=1S/C26H28BrFN6S/c1-15(35-24-10-18(27)13-30-26(24)29)23-11-19(28)6-7-22(23)25-17(14-33(2)32-25)9-20-12-21(34(3)31-20)8-16-4-5-16/h6-8,10-16,31H,4-5,9H2,1-3H3,(H2,29,30)/t15-/m1/s1
• InChIKey: NWMRLYFKHVIPBS-OAHLLOKOSA-N
• XLogP: 5.99
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine (CID 175954824) is 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine is C[C@@H](Sc1cc(Br)cnc1N)c1cc(F)ccc1-c1nn(C)cc1CC1=CC(=CC2CC2)N(C)N1.

What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine?

The InChIKey is NWMRLYFKHVIPBS-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28BrFN6S/c1-15(35-24-10-18(27)13-30-26(24)29)23-11-19(28)6-7-22(23)25-17(14-33(2)32-25)9-20-12-21(34(3)31-20)8-16-4-5-16/h6-8,10-16,31H,4-5,9H2,1-3H3,(H2,29,30)/t15-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine?

5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine has a molecular weight of 555.52 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[4-[[3-(cyclopropylmethylidene)-2-methyl-1H-pyrazol-5-yl]methyl]-1-methylpyrazol-3-yl]-5-fluorophenyl]ethyl]sulfanylpyridin-2-amine is sourced from PubChem (CID 175954824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).