(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

C19H15ClF6N4O — CID 90401361

About (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 90401361) has the molecular formula C19H15ClF6N4O and a molecular weight of 464.80 g/mol. Its IUPAC name is (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

• Compound Name: (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
• PubChem CID: 90401361
• Molecular Formula: C19H15ClF6N4O
• Molecular Weight: 464.80 g/mol
• Exact Mass: 464.08
• IUPAC Name: (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
• SMILES: NC1=N[C@@](c2cc(N[C@H](c3ccc(Cl)cn3)C(F)(F)F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
• InChI: InChI=1S/C19H15ClF6N4O/c20-8-1-4-13(28-7-8)15(19(24,25)26)29-9-2-3-12(21)10(5-9)18(16(22)23)11-6-14(11)31-17(27)30-18/h1-5,7,11,14-16,29H,6H2,(H2,27,30)/t11-,14+,15+,18+/m0/s1
• InChIKey: PVBRUYSYBPCAJO-WMNQNFFBSA-N
• XLogP: 4.78
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.80
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The IUPAC name of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 90401361) is (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine.

What is the SMILES notation for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The canonical SMILES for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is NC1=N[C@@](c2cc(N[C@H](c3ccc(Cl)cn3)C(F)(F)F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.

What is the InChIKey of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?

The InChIKey is PVBRUYSYBPCAJO-WMNQNFFBSA-N. The full InChI is InChI=1S/C19H15ClF6N4O/c20-8-1-4-13(28-7-8)15(19(24,25)26)29-9-2-3-12(21)10(5-9)18(16(22)23)11-6-14(11)31-17(27)30-18/h1-5,7,11,14-16,29H,6H2,(H2,27,30)/t11-,14+,15+,18+/m0/s1.

What are the key properties of (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine?

(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 464.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 90401361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).