(E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H42F5N9O2 — CID 170704286

About (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170704286) has the molecular formula C34H42F5N9O2 and a molecular weight of 703.76 g/mol. Its IUPAC name is (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170704286
• Molecular Formula: C34H42F5N9O2
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.34
• IUPAC Name: (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N(C)C2CCN(C(=O)/C=C/C3CCN3C)C2)c2cnc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C27H30F4N8O2.C7H12FN/c1-14-11-18(32)34-23(20(14)27(29,30)31)24-21(28)22-17(12-33-24)25(36-26(35-22)41-4)38(3)16-8-10-39(13-16)19(40)6-5-15-7-9-37(15)2;8-6-4-7-2-1-3-9(7)5-6/h5-6,11-12,15-16H,7-10,13H2,1-4H3,(H2,32,34);6-7H,1-5H2/b6-5+
• InChIKey: QSCXIKMOXUIZPP-IPZCTEOASA-N
• XLogP: 4.63
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170704286) is (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N(C)C2CCN(C(=O)/C=C/C3CCN3C)C2)c2cnc(-c3nc(N)cc(C)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is QSCXIKMOXUIZPP-IPZCTEOASA-N. The full InChI is InChI=1S/C27H30F4N8O2.C7H12FN/c1-14-11-18(32)34-23(20(14)27(29,30)31)24-21(28)22-17(12-33-24)25(36-26(35-22)41-4)38(3)16-8-10-39(13-16)19(40)6-5-15-7-9-37(15)2;8-6-4-7-2-1-3-9(7)5-6/h5-6,11-12,15-16H,7-10,13H2,1-4H3,(H2,32,34);6-7H,1-5H2/b6-5+;.

What are the key properties of (E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-1-[3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 703.76 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-(1-methylazetidin-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170704286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).