6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C26H22ClF3N4O4 — CID 57378812

About 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 57378812) has the molecular formula C26H22ClF3N4O4 and a molecular weight of 546.93 g/mol. Its IUPAC name is 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 57378812
• Molecular Formula: C26H22ClF3N4O4
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.13
• IUPAC Name: 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2
• InChI: InChI=1S/C26H22ClF3N4O4/c1-14(15-3-5-17(6-4-15)26(28,29)30)31-25-32-20-9-10-33(13-19(20)23(35)34(25)37-2)24(36)22-12-16-11-18(27)7-8-21(16)38-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,31,32)/t14-/m0/s1
• InChIKey: XFPKKWOGUVXBDL-AWEZNQCLSA-N
• XLogP: 5.09
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 57378812) is 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1cc3cc(Cl)ccc3o1)CC2.

What is the InChIKey of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is XFPKKWOGUVXBDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H22ClF3N4O4/c1-14(15-3-5-17(6-4-15)26(28,29)30)31-25-32-20-9-10-33(13-19(20)23(35)34(25)37-2)24(36)22-12-16-11-18(27)7-8-21(16)38-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,31,32)/t14-/m0/s1.

What are the key properties of 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?

6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 546.93 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-chloro-1-benzofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 57378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).