5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H38F3N5O3 — CID 167468698

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCOC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H38F3N5O3/c1-2-24-27(37)6-5-21-13-23(44)14-25(28(21)24)30-29(38)31-26(16-39-30)32(42-10-3-7-34(18-42)9-12-45-19-34)41-33(40-31)46-20-35-8-4-11-43(35)17-22(36)15-35/h5-6,13-14,16,22,44H,2-4,7-12,15,17-20H2,1H3/t22-,34?,35+/m1/s1
InChIKeyPMJAYKJIKSHUIE-SPNTYNDGSA-N
MW633.72 g/mol
LogP6.35
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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167468698) has the molecular formula C35H38F3N5O3 and a molecular weight of 633.72 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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID167468698
Molecular FormulaC35H38F3N5O3
Molecular Weight633.72 g/mol
Exact Mass633.29
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCOC6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H38F3N5O3/c1-2-24-27(37)6-5-21-13-23(44)14-25(28(21)24)30-29(38)31-26(16-39-30)32(42-10-3-7-34(18-42)9-12-45-19-34)41-33(40-31)46-20-35-8-4-11-43(35)17-22(36)15-35/h5-6,13-14,16,22,44H,2-4,7-12,15,17-20H2,1H3/t22-,34?,35+/m1/s1
InChIKeyPMJAYKJIKSHUIE-SPNTYNDGSA-N
XLogP6.35
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 56.35
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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167468698) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCOC6)C5)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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is PMJAYKJIKSHUIE-SPNTYNDGSA-N. The full InChI is InChI=1S/C35H38F3N5O3/c1-2-24-27(37)6-5-21-13-23(44)14-25(28(21)24)30-29(38)31-26(16-39-30)32(42-10-3-7-34(18-42)9-12-45-19-34)41-33(40-31)46-20-35-8-4-11-43(35)17-22(36)15-35/h5-6,13-14,16,22,44H,2-4,7-12,15,17-20H2,1H3/t22-,34?,35+/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-(2-oxa-9-azaspiro[4.5]decan-9-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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 633.72 g/mol, XLogP of 6.35, 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-(2-oxa-9-azaspiro[4.5]decan-9-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167468698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).