7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

C32H35F5N6O — CID 170186835

About 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine

7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 170186835) has the molecular formula C32H35F5N6O and a molecular weight of 614.66 g/mol. Its IUPAC name is 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 170186835
• Molecular Formula: C32H35F5N6O
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.28
• IUPAC Name: 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
• SMILES: CCC1CN(c2nc(OC[C@]34CCCN3C[C@@H](F)C4)nc3c(C(F)F)c(-c4cccc5c4C4CC4C5(F)F)ncc23)CCN1
• InChI: InChI=1S/C32H35F5N6O/c1-2-18-15-42(10-8-38-18)29-21-13-39-26(19-5-3-6-22-24(19)20-11-23(20)32(22,36)37)25(28(34)35)27(21)40-30(41-29)44-16-31-7-4-9-43(31)14-17(33)12-31/h3,5-6,13,17-18,20,23,28,38H,2,4,7-12,14-16H2,1H3/t17-,18?,20?,23?,31+/m0/s1
• InChIKey: JVDJLSBDLKXWAU-JGVSJRHMSA-N
• XLogP: 5.98
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine (CID 170186835) is 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is CCC1CN(c2nc(OC[C@]34CCCN3C[C@@H](F)C4)nc3c(C(F)F)c(-c4cccc5c4C4CC4C5(F)F)ncc23)CCN1.

What is the InChIKey of 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is JVDJLSBDLKXWAU-JGVSJRHMSA-N. The full InChI is InChI=1S/C32H35F5N6O/c1-2-18-15-42(10-8-38-18)29-21-13-39-26(19-5-3-6-22-24(19)20-11-23(20)32(22,36)37)25(28(34)35)27(21)40-30(41-29)44-16-31-7-4-9-43(31)14-17(33)12-31/h3,5-6,13,17-18,20,23,28,38H,2,4,7-12,14-16H2,1H3/t17-,18?,20?,23?,31+/m0/s1.

What are the key properties of 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine?

7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 614.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6,6-difluoro-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-8-(difluoromethyl)-4-(3-ethylpiperazin-1-yl)-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170186835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).