(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline

C25H24F2N6 — CID 163964910

About (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline

(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline (PubChem CID 163964910) has the molecular formula C25H24F2N6 and a molecular weight of 446.51 g/mol. Its IUPAC name is (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline.

Molecular Properties

• Compound Name: (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline
• PubChem CID: 163964910
• Molecular Formula: C25H24F2N6
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline
• SMILES: CC(C)[C@]1(c2ccnc(-c3ccn[nH]3)n2)CC[C@H](C)c2cc(-c3c(F)cccc3F)nnc21
• InChI: InChI=1S/C25H24F2N6/c1-14(2)25(21-9-11-28-24(30-21)19-8-12-29-31-19)10-7-15(3)16-13-20(32-33-23(16)25)22-17(26)5-4-6-18(22)27/h4-6,8-9,11-15H,7,10H2,1-3H3,(H,29,31)/t15-,25-/m0/s1
• InChIKey: SKVNUESGXMAAPB-MQNRADLISA-N
• XLogP: 5.44
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline?

The IUPAC name of (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline (CID 163964910) is (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline.

What is the SMILES notation for (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline?

The canonical SMILES for (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline is CC(C)[C@]1(c2ccnc(-c3ccn[nH]3)n2)CC[C@H](C)c2cc(-c3c(F)cccc3F)nnc21.

What is the InChIKey of (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline?

The InChIKey is SKVNUESGXMAAPB-MQNRADLISA-N. The full InChI is InChI=1S/C25H24F2N6/c1-14(2)25(21-9-11-28-24(30-21)19-8-12-29-31-19)10-7-15(3)16-13-20(32-33-23(16)25)22-17(26)5-4-6-18(22)27/h4-6,8-9,11-15H,7,10H2,1-3H3,(H,29,31)/t15-,25-/m0/s1.

What are the key properties of (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline?

(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline has a molecular weight of 446.51 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-8-[2-(1H-pyrazol-5-yl)pyrimidin-4-yl]-6,7-dihydro-5H-cinnoline is sourced from PubChem (CID 163964910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).