8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

C20H16BrF5N4O — CID 138751013

About 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one

8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751013) has the molecular formula C20H16BrF5N4O and a molecular weight of 503.27 g/mol. Its IUPAC name is 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138751013
• Molecular Formula: C20H16BrF5N4O
• Molecular Weight: 503.27 g/mol
• Exact Mass: 502.04
• IUPAC Name: 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
• SMILES: C[C@@H](Nc1ncnc2c(Br)c(=O)n([C@H]3CC3C(F)F)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C20H16BrF5N4O/c1-8(9-3-2-4-10(15(9)22)17(23)24)29-19-12-6-30(13-5-11(13)18(25)26)20(31)14(21)16(12)27-7-28-19/h2-4,6-8,11,13,17-18H,5H2,1H3,(H,27,28,29)/t8-,11?,13+/m1/s1
• InChIKey: VDJRGXLCRJXARH-PGTLGDQLSA-N
• XLogP: 5.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.27
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one (CID 138751013) is 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2c(Br)c(=O)n([C@H]3CC3C(F)F)cc12)c1cccc(C(F)F)c1F.

What is the InChIKey of 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is VDJRGXLCRJXARH-PGTLGDQLSA-N. The full InChI is InChI=1S/C20H16BrF5N4O/c1-8(9-3-2-4-10(15(9)22)17(23)24)29-19-12-6-30(13-5-11(13)18(25)26)20(31)14(21)16(12)27-7-28-19/h2-4,6-8,11,13,17-18H,5H2,1H3,(H,27,28,29)/t8-,11?,13+/m1/s1.

What are the key properties of 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one?

8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 503.27 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).