5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C40H43F2N5O5 — CID 176753952

About 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 176753952) has the molecular formula C40H43F2N5O5 and a molecular weight of 711.81 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 176753952
• Molecular Formula: C40H43F2N5O5
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.32
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC6CC65)nc(OCC56CCCC5N(CC5CC(OC)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H43F2N5O5/c1-4-26-28(41)9-8-23-17-24(48)18-27(32(23)26)35-34(42)36-33(38(43-35)50-3)37(47-13-14-51-30-19-29(30)47)45-39(44-36)52-21-40-10-5-7-31(40)46(12-6-11-40)20-22-15-25(16-22)49-2/h1,8-9,17-18,22,25,29-31,48H,5-7,10-16,19-21H2,2-3H3
• InChIKey: LASKCZDDBOSGNW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 176753952) is 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CCOC6CC65)nc(OCC56CCCC5N(CC5CC(OC)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is LASKCZDDBOSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F2N5O5/c1-4-26-28(41)9-8-23-17-24(48)18-27(32(23)26)35-34(42)36-33(38(43-35)50-3)37(47-13-14-51-30-19-29(30)47)45-39(44-36)52-21-40-10-5-7-31(40)46(12-6-11-40)20-22-15-25(16-22)49-2/h1,8-9,17-18,22,25,29-31,48H,5-7,10-16,19-21H2,2-3H3.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 711.81 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-[(3-methoxycyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(2-oxa-5-azabicyclo[4.1.0]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 176753952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).