8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

C35H39F3N6O3 — CID 164535005

IUPAC8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@]5(CC)C[C@@H](F)CN5CC)nc4c3F)c12
InChIInChI=1S/C35H39F3N6O3/c1-4-23-26(37)9-8-20-12-22(45)13-24(28(20)23)30-29(38)31-25(16-39-30)32(43-11-7-10-34(18-43)15-27(46)42-34)41-33(40-31)47-19-35(5-2)14-21(36)17-44(35)6-3/h8-9,12-13,16,21,45H,4-7,10-11,14-15,17-19H2,1-3H3,(H,42,46)/t21-,34?,35+/m1/s1
InChIKeyTXZFRHAOJAGQCB-JSRFLIDMSA-N
MW648.73 g/mol
LogP5.84
Rot. Bonds8

About 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 164535005) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
PubChem CID164535005
Molecular FormulaC35H39F3N6O3
Molecular Weight648.73 g/mol
Exact Mass648.30
IUPAC Name8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@]5(CC)C[C@@H](F)CN5CC)nc4c3F)c12
InChIInChI=1S/C35H39F3N6O3/c1-4-23-26(37)9-8-20-12-22(45)13-24(28(20)23)30-29(38)31-25(16-39-30)32(43-11-7-10-34(18-43)15-27(46)42-34)41-33(40-31)47-19-35(5-2)14-21(36)17-44(35)6-3/h8-9,12-13,16,21,45H,4-7,10-11,14-15,17-19H2,1-3H3,(H,42,46)/t21-,34?,35+/m1/s1
InChIKeyTXZFRHAOJAGQCB-JSRFLIDMSA-N
XLogP5.84
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-8-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
CID 167380990
8-[7-(7,8-difluoro-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]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534862
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
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
9-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3-dioxa-9-azaspiro[4.5]decan-2-one
CID 167468591
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-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-(1,3-oxazinan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171785925
(1R,5S,6R,7S)-3-[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]-3-azabicyclo[3.2.1]octane-6,7-diol
CID 175977223
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1-oxo-1,4-thiazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167468351
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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The IUPAC name of 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 164535005) is 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.
What is the SMILES notation for 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The canonical SMILES for 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@]5(CC)C[C@@H](F)CN5CC)nc4c3F)c12.
What is the InChIKey of 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
The InChIKey is TXZFRHAOJAGQCB-JSRFLIDMSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-4-23-26(37)9-8-20-12-22(45)13-24(28(20)23)30-29(38)31-25(16-39-30)32(43-11-7-10-34(18-43)15-27(46)42-34)41-33(40-31)47-19-35(5-2)14-21(36)17-44(35)6-3/h8-9,12-13,16,21,45H,4-7,10-11,14-15,17-19H2,1-3H3,(H,42,46)/t21-,34?,35+/m1/s1.
What are the key properties of 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?
8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 648.73 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[(2S,4R)-1,2-diethyl-4-fluoropyrrolidin-2-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 164535005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).