(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol

C18H19BrClF3N4OS — CID 174148619

About (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol

(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol (PubChem CID 174148619) has the molecular formula C18H19BrClF3N4OS and a molecular weight of 511.80 g/mol. Its IUPAC name is (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
• PubChem CID: 174148619
• Molecular Formula: C18H19BrClF3N4OS
• Molecular Weight: 511.80 g/mol
• Exact Mass: 510.01
• IUPAC Name: (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
• SMILES: CCSc1nc(N2C[C@H]3CC[C@H](C3)[C@H]2[C@H](O)C(F)F)c2c(Br)nc(Cl)c(F)c2n1
• InChI: InChI=1S/C18H19BrClF3N4OS/c1-2-29-18-24-11-9(14(19)25-15(20)10(11)21)17(26-18)27-6-7-3-4-8(5-7)12(27)13(28)16(22)23/h7-8,12-13,16,28H,2-6H2,1H3/t7-,8+,12-,13-/m0/s1
• InChIKey: IFMRXCWWHCSKBB-XXHBBNRNSA-N
• XLogP: 4.92
• TPSA: 62.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol (CID 174148619) is (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol is CCSc1nc(N2C[C@H]3CC[C@H](C3)[C@H]2[C@H](O)C(F)F)c2c(Br)nc(Cl)c(F)c2n1.

What is the InChIKey of (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?

The InChIKey is IFMRXCWWHCSKBB-XXHBBNRNSA-N. The full InChI is InChI=1S/C18H19BrClF3N4OS/c1-2-29-18-24-11-9(14(19)25-15(20)10(11)21)17(26-18)27-6-7-3-4-8(5-7)12(27)13(28)16(22)23/h7-8,12-13,16,28H,2-6H2,1H3/t7-,8+,12-,13-/m0/s1.

What are the key properties of (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol?

(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol has a molecular weight of 511.80 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol is sourced from PubChem (CID 174148619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).