5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

C28H26F3N7O4 — CID 129045543

About 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide

5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (PubChem CID 129045543) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
• PubChem CID: 129045543
• Molecular Formula: C28H26F3N7O4
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.20
• IUPAC Name: 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide
• SMILES: C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1C(=O)C1(C)CN1
• InChI: InChI=1S/C28H26F3N7O4/c1-15-9-18-19(12-38(15)24(39)26(2)13-34-26)32-14-33-23(18)41-17-3-4-20-16(10-17)5-8-37(20)25(40)35-22-11-21(42-36-22)27(6-7-27)28(29,30)31/h3-5,8,10-11,14-15,34H,6-7,9,12-13H2,1-2H3,(H,35,36,40)/t15-,26?/m0/s1
• InChIKey: UPNZKXKQFZOAHW-DKJAIQOISA-N
• XLogP: 4.52
• TPSA: 137.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?

The IUPAC name of 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide (CID 129045543) is 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide.

What is the SMILES notation for 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?

The canonical SMILES for 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)CN1C(=O)C1(C)CN1.

What is the InChIKey of 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?

The InChIKey is UPNZKXKQFZOAHW-DKJAIQOISA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-15-9-18-19(12-38(15)24(39)26(2)13-34-26)32-14-33-23(18)41-17-3-4-20-16(10-17)5-8-37(20)25(40)35-22-11-21(42-36-22)27(6-7-27)28(29,30)31/h3-5,8,10-11,14-15,34H,6-7,9,12-13H2,1-2H3,(H,35,36,40)/t15-,26?/m0/s1.

What are the key properties of 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide?

5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide has a molecular weight of 581.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(6S)-6-methyl-7-(2-methylaziridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]oxy]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]indole-1-carboxamide is sourced from PubChem (CID 129045543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).