(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C30H28F5N7O2 — CID 177333519

About (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333519) has the molecular formula C30H28F5N7O2 and a molecular weight of 613.59 g/mol. Its IUPAC name is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

• Compound Name: (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• PubChem CID: 177333519
• Molecular Formula: C30H28F5N7O2
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.22
• IUPAC Name: (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
• SMILES: Cc1c(F)c(N)cc(-c2nc3c(c(NCc4cc5ncccn5c4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H28F5N7O2/c1-13-22(30(33,34)35)17(9-18(36)23(13)31)25-24(32)26(38-10-15-8-20-37-6-3-7-41(20)11-15)21-28(40-25)44-14(2)27-19-5-4-16(39-19)12-42(27)29(21)43/h3,6-9,11,14,16,19,27,39H,4-5,10,12,36H2,1-2H3,(H,38,40)/t14-,16+,19-,27+/m0/s1
• InChIKey: BFBXOZRLKCMZCM-RJWUMAGJSA-N
• XLogP: 4.92
• TPSA: 109.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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 (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The IUPAC name of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333519) is (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

What is the SMILES notation for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The canonical SMILES for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4cc5ncccn5c4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

The InChIKey is BFBXOZRLKCMZCM-RJWUMAGJSA-N. The full InChI is InChI=1S/C30H28F5N7O2/c1-13-22(30(33,34)35)17(9-18(36)23(13)31)25-24(32)26(38-10-15-8-20-37-6-3-7-41(20)11-15)21-28(40-25)44-14(2)27-19-5-4-16(39-19)12-42(27)29(21)43/h3,6-9,11,14,16,19,27,39H,4-5,10,12,36H2,1-2H3,(H,38,40)/t14-,16+,19-,27+/m0/s1.

What are the key properties of (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?

(1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 613.59 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-3-methyl-9-(pyrrolo[1,2-a]pyrimidin-7-ylmethylamino)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).