2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

C31H37ClF4N6O2 — CID 177158248

About 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 177158248) has the molecular formula C31H37ClF4N6O2 and a molecular weight of 637.12 g/mol. Its IUPAC name is 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• PubChem CID: 177158248
• Molecular Formula: C31H37ClF4N6O2
• Molecular Weight: 637.12 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• SMILES: COc1nc2c(c(N3CC(C)CC(CC#N)C3)n1)COC(c1cc(N)cc(Cl)c1C(F)(F)F)C2.F/C=C1/CC2CCCN2C1
• InChI: InChI=1S/C23H25ClF3N5O2.C8H12FN/c1-12-5-13(3-4-28)10-32(9-12)21-16-11-34-19(8-18(16)30-22(31-21)33-2)15-6-14(29)7-17(24)20(15)23(25,26)27;9-5-7-4-8-2-1-3-10(8)6-7/h6-7,12-13,19H,3,5,8-11,29H2,1-2H3;5,8H,1-4,6H2/b;7-5-
• InChIKey: MUIPKKCXANUWJF-GMLUHMIMSA-N
• XLogP: 6.64
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.12
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
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 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The IUPAC name of 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (CID 177158248) is 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

What is the SMILES notation for 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The canonical SMILES for 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is COc1nc2c(c(N3CC(C)CC(CC#N)C3)n1)COC(c1cc(N)cc(Cl)c1C(F)(F)F)C2.F/C=C1/CC2CCCN2C1.

What is the InChIKey of 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The InChIKey is MUIPKKCXANUWJF-GMLUHMIMSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2.C8H12FN/c1-12-5-13(3-4-28)10-32(9-12)21-16-11-34-19(8-18(16)30-22(31-21)33-2)15-6-14(29)7-17(24)20(15)23(25,26)27;9-5-7-4-8-2-1-3-10(8)6-7/h6-7,12-13,19H,3,5,8-11,29H2,1-2H3;5,8H,1-4,6H2/b;7-5-.

What are the key properties of 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 637.12 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-yl]acetonitrile;(6Z)-6-(fluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 177158248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).