4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C34H37F4N5O3 — CID 176908504

About 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 176908504) has the molecular formula C34H37F4N5O3 and a molecular weight of 639.69 g/mol. Its IUPAC name is 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176908504
• Molecular Formula: C34H37F4N5O3
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.28
• IUPAC Name: 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOC6CC65)nc(OC[C@]5(C)CN(C)CC[C@@H]5C(F)F)nc4c3F)c12
• InChI: InChI=1S/C34H37F4N5O3/c1-4-20-24(35)7-6-18-12-19(44)13-21(27(18)20)29-28(36)30-22(15-39-29)32(43-9-5-11-45-26-14-25(26)43)41-33(40-30)46-17-34(2)16-42(3)10-8-23(34)31(37)38/h6-7,12-13,15,23,25-26,31,44H,4-5,8-11,14,16-17H2,1-3H3/t23-,25?,26?,34+/m1/s1
• InChIKey: OUNUEUKLOXXENQ-CQUBFBFMSA-N
• XLogP: 6.36
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 176908504) is 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOC6CC65)nc(OC[C@]5(C)CN(C)CC[C@@H]5C(F)F)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is OUNUEUKLOXXENQ-CQUBFBFMSA-N. The full InChI is InChI=1S/C34H37F4N5O3/c1-4-20-24(35)7-6-18-12-19(44)13-21(27(18)20)29-28(36)30-22(15-39-29)32(43-9-5-11-45-26-14-25(26)43)41-33(40-30)46-17-34(2)16-42(3)10-8-23(34)31(37)38/h6-7,12-13,15,23,25-26,31,44H,4-5,8-11,14,16-17H2,1-3H3/t23-,25?,26?,34+/m1/s1.

What are the key properties of 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 639.69 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-8-fluoro-4-(2-oxa-6-azabicyclo[5.1.0]octan-6-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176908504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).