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

C33H36F3N5O2 — CID 167381118

IUPAC(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F3N5O2/c1-3-22-25(35)10-9-20-7-4-8-23(26(20)22)28-27(36)29-24(16-37-28)30(40-13-5-11-32(2,42)18-40)39-31(38-29)43-19-33-12-6-14-41(33)17-21(34)15-33/h4,7-10,16,21,42H,3,5-6,11-15,17-19H2,1-2H3/t21-,32-,33?/m1/s1
InChIKeyRFXDUBOVRRMGGS-ATJKBTBLSA-N
MW591.68 g/mol
LogP5.99
Rot. Bonds6

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

(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 167381118) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID167381118
Molecular FormulaC33H36F3N5O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC Name(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCCc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H36F3N5O2/c1-3-22-25(35)10-9-20-7-4-8-23(26(20)22)28-27(36)29-24(16-37-28)30(40-13-5-11-32(2,42)18-40)39-31(38-29)43-19-33-12-6-14-41(33)17-21(34)15-33/h4,7-10,16,21,42H,3,5-6,11-15,17-19H2,1-2H3/t21-,32-,33?/m1/s1
InChIKeyRFXDUBOVRRMGGS-ATJKBTBLSA-N
XLogP5.99
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

(3R)-1-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167468781
2-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 167381158
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,3-oxazinan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171785925
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468687
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-7-azaspiro[3.4]octan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171767063
(3R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 167119885
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175977669
5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-5-azaspiro[2.5]octan-7-ol
CID 167468663
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(5-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468684
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-hydroxy-1,3,9-triazaspiro[4.5]decan-4-one
CID 164534465
(3S)-1-[7-(8-chloronaphthalen-1-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906638
[4-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]quinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 169153698

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 167381118) is (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is RFXDUBOVRRMGGS-ATJKBTBLSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-3-22-25(35)10-9-20-7-4-8-23(26(20)22)28-27(36)29-24(16-37-28)30(40-13-5-11-32(2,42)18-40)39-31(38-29)43-19-33-12-6-14-41(33)17-21(34)15-33/h4,7-10,16,21,42H,3,5-6,11-15,17-19H2,1-2H3/t21-,32-,33?/m1/s1.
What are the key properties of (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
(3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 591.68 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167381118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).