(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

C35H37F5N10O3 — CID 170704538

About (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one

(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (PubChem CID 170704538) has the molecular formula C35H37F5N10O3 and a molecular weight of 740.74 g/mol. Its IUPAC name is (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• PubChem CID: 170704538
• Molecular Formula: C35H37F5N10O3
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.30
• IUPAC Name: (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
• SMILES: Cc1cc(N)nc(-c2ncc3c(N(C)CC4CN(C(=O)/C=C/c5nc(C6CC6)no5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C35H37F5N10O3/c1-18-10-23(41)43-29(26(18)35(38,39)40)30-27(37)28-22(12-42-30)32(46-33(45-28)52-17-34-8-3-9-50(34)16-21(36)11-34)48(2)13-19-14-49(15-19)25(51)7-6-24-44-31(47-53-24)20-4-5-20/h6-7,10,12,19-21H,3-5,8-9,11,13-17H2,1-2H3,(H2,41,43)/b7-6+/t21-,34+/m1/s1
• InChIKey: YBWXHPQHNALHCD-XBLIWUKUSA-N
• XLogP: 4.96
• TPSA: 152.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one (CID 170704538) is (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is Cc1cc(N)nc(-c2ncc3c(N(C)CC4CN(C(=O)/C=C/c5nc(C6CC6)no5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

The InChIKey is YBWXHPQHNALHCD-XBLIWUKUSA-N. The full InChI is InChI=1S/C35H37F5N10O3/c1-18-10-23(41)43-29(26(18)35(38,39)40)30-27(37)28-22(12-42-30)32(46-33(45-28)52-17-34-8-3-9-50(34)16-21(36)11-34)48(2)13-19-14-49(15-19)25(51)7-6-24-44-31(47-53-24)20-4-5-20/h6-7,10,12,19-21H,3-5,8-9,11,13-17H2,1-2H3,(H2,41,43)/b7-6+/t21-,34+/m1/s1.

What are the key properties of (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one?

(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one has a molecular weight of 740.74 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 170704538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).