2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile

C34H28F4N6O2 — CID 167226780

About 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile

2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile (PubChem CID 167226780) has the molecular formula C34H28F4N6O2 and a molecular weight of 628.63 g/mol. Its IUPAC name is 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile
• PubChem CID: 167226780
• Molecular Formula: C34H28F4N6O2
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.22
• IUPAC Name: 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)=CC(CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C34H28F4N6O2/c1-2-24-27(37)5-4-20-11-23(45)12-25(28(20)24)30-29(38)31-26(14-40-30)32(43-15-19(6-8-39)10-21(35)16-43)42-33(41-31)46-18-34-7-3-9-44(34)17-22(36)13-34/h1,4-5,10-12,14,19,22,45H,3,6-7,9,13,15-18H2/t19?,22-,34+/m1/s1
• InChIKey: JTIVXMOANGDYIC-MWGNHHLTSA-N
• XLogP: 5.97
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile (CID 167226780) is 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC(F)=CC(CC#N)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile?

The InChIKey is JTIVXMOANGDYIC-MWGNHHLTSA-N. The full InChI is InChI=1S/C34H28F4N6O2/c1-2-24-27(37)5-4-20-11-23(45)12-25(28(20)24)30-29(38)31-26(14-40-30)32(43-15-19(6-8-39)10-21(35)16-43)42-33(41-31)46-18-34-7-3-9-44(34)17-22(36)13-34/h1,4-5,10-12,14,19,22,45H,3,6-7,9,13,15-18H2/t19?,22-,34+/m1/s1.

What are the key properties of 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile?

2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile has a molecular weight of 628.63 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-fluoro-3,6-dihydro-2H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 167226780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).