methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate

C28H33ClF3N5O4 — CID 155687213

About methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate

methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate (PubChem CID 155687213) has the molecular formula C28H33ClF3N5O4 and a molecular weight of 596.05 g/mol. Its IUPAC name is methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
• PubChem CID: 155687213
• Molecular Formula: C28H33ClF3N5O4
• Molecular Weight: 596.05 g/mol
• Exact Mass: 595.22
• IUPAC Name: methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate
• SMILES: COC(=O)CCC1CC2COC[C@]2(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)C1
• InChI: InChI=1S/C28H33ClF3N5O4/c1-15(17-8-18(28(30,31)32)10-20(33)9-17)34-24-21-12-37(6-5-22(21)35-26(29)36-24)25(39)27-11-16(3-4-23(38)40-2)7-19(27)13-41-14-27/h8-10,15-16,19H,3-7,11-14,33H2,1-2H3,(H,34,35,36)/t15-,16?,19?,27-/m1/s1
• InChIKey: AJZTWHZJOPEZON-HXNTZGDOSA-N
• XLogP: 4.78
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.05
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The IUPAC name of methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate (CID 155687213) is methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The canonical SMILES for methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate is COC(=O)CCC1CC2COC[C@]2(C(=O)N2CCc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)C1.

What is the InChIKey of methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

The InChIKey is AJZTWHZJOPEZON-HXNTZGDOSA-N. The full InChI is InChI=1S/C28H33ClF3N5O4/c1-15(17-8-18(28(30,31)32)10-20(33)9-17)34-24-21-12-37(6-5-22(21)35-26(29)36-24)25(39)27-11-16(3-4-23(38)40-2)7-19(27)13-41-14-27/h8-10,15-16,19H,3-7,11-14,33H2,1-2H3,(H,34,35,36)/t15-,16?,19?,27-/m1/s1.

What are the key properties of methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate?

methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate has a molecular weight of 596.05 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3aS)-3a-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl]propanoate is sourced from PubChem (CID 155687213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).