(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C23H18F4N6OS — CID 118866171

About (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866171) has the molecular formula C23H18F4N6OS and a molecular weight of 502.50 g/mol. Its IUPAC name is (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 118866171
• Molecular Formula: C23H18F4N6OS
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.12
• IUPAC Name: (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)ncnc2c1
• InChI: InChI=1S/C23H18F4N6OS/c1-3-4-34-12-7-15-18(29-9-12)19(31-10-30-15)32-11-5-13(17(25)14(24)6-11)22(2)16-8-23(16,20(26)27)35-21(28)33-22/h1,5-7,9-10,16,20H,4,8H2,2H3,(H2,28,33)(H,30,31,32)/t16-,22-,23-/m0/s1
• InChIKey: MTGMNKBRNQNEFJ-GMWOSMDTSA-N
• XLogP: 4.36
• TPSA: 98.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866171) is (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)ncnc2c1.

What is the InChIKey of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is MTGMNKBRNQNEFJ-GMWOSMDTSA-N. The full InChI is InChI=1S/C23H18F4N6OS/c1-3-4-34-12-7-15-18(29-9-12)19(31-10-30-15)32-11-5-13(17(25)14(24)6-11)22(2)16-8-23(16,20(26)27)35-21(28)33-22/h1,5-7,9-10,16,20H,4,8H2,2H3,(H2,28,33)(H,30,31,32)/t16-,22-,23-/m0/s1.

What are the key properties of (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 502.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).