5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H36F3N5O3 — CID 171767123

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6(CCO6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H36F3N5O3/c1-2-23-26(36)5-4-20-14-22(43)15-24(27(20)23)29-28(37)30-25(17-38-29)31(41-11-7-34(8-12-41)9-13-45-34)40-32(39-30)44-19-33-6-3-10-42(33)18-21(35)16-33/h4-5,14-15,17,21,43H,2-3,6-13,16,18-19H2,1H3/t21-,33+/m1/s1
InChIKeyYFTRBFDNNVQUGM-PPGPUPIYSA-N
MW619.69 g/mol
LogP6.11
Rot. Bonds6

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171767123) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID171767123
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6(CCO6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C34H36F3N5O3/c1-2-23-26(36)5-4-20-14-22(43)15-24(27(20)23)29-28(37)30-25(17-38-29)31(41-11-7-34(8-12-41)9-13-45-34)40-32(39-30)44-19-33-6-3-10-42(33)18-21(35)16-33/h4-5,14-15,17,21,43H,2-3,6-13,16,18-19H2,1H3/t21-,33+/m1/s1
InChIKeyYFTRBFDNNVQUGM-PPGPUPIYSA-N
XLogP6.11
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171767123) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC6(CCO6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is YFTRBFDNNVQUGM-PPGPUPIYSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c1-2-23-26(36)5-4-20-14-22(43)15-24(27(20)23)29-28(37)30-25(17-38-29)31(41-11-7-34(8-12-41)9-13-45-34)40-32(39-30)44-19-33-6-3-10-42(33)18-21(35)16-33/h4-5,14-15,17,21,43H,2-3,6-13,16,18-19H2,1H3/t21-,33+/m1/s1.
What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 619.69 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171767123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).