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

C37H36F3N5O2 — CID 171767157

IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC5c5ccccc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C37H36F3N5O2/c1-2-26-29(39)12-11-23-16-25(46)17-27(31(23)26)33-32(40)34-28(19-41-33)35(45-15-6-10-30(45)22-8-4-3-5-9-22)43-36(42-34)47-21-37-13-7-14-44(37)20-24(38)18-37/h3-5,8-9,11-12,16-17,19,24,30,46H,2,6-7,10,13-15,18,20-21H2,1H3/t24-,30?,37+/m1/s1
InChIKeyJWAFACXYAPVSJE-CPBMGZAVSA-N
MW639.72 g/mol
LogP7.69
Rot. Bonds7

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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171767157) has the molecular formula C37H36F3N5O2 and a molecular weight of 639.72 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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID171767157
Molecular FormulaC37H36F3N5O2
Molecular Weight639.72 g/mol
Exact Mass639.28
IUPAC Name5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC5c5ccccc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C37H36F3N5O2/c1-2-26-29(39)12-11-23-16-25(46)17-27(31(23)26)33-32(40)34-28(19-41-33)35(45-15-6-10-30(45)22-8-4-3-5-9-22)43-36(42-34)47-21-37-13-7-14-44(37)20-24(38)18-37/h3-5,8-9,11-12,16-17,19,24,30,46H,2,6-7,10,13-15,18,20-21H2,1H3/t24-,30?,37+/m1/s1
InChIKeyJWAFACXYAPVSJE-CPBMGZAVSA-N
XLogP7.69
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171767157) 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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC5c5ccccc5)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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is JWAFACXYAPVSJE-CPBMGZAVSA-N. The full InChI is InChI=1S/C37H36F3N5O2/c1-2-26-29(39)12-11-23-16-25(46)17-27(31(23)26)33-32(40)34-28(19-41-33)35(45-15-6-10-30(45)22-8-4-3-5-9-22)43-36(42-34)47-21-37-13-7-14-44(37)20-24(38)18-37/h3-5,8-9,11-12,16-17,19,24,30,46H,2,6-7,10,13-15,18,20-21H2,1H3/t24-,30?,37+/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-phenylpyrrolidin-1-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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 639.72 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylpyrrolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171767157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).