4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

C30H29F5N6O2S — CID 175826418

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCN1CCC[C@H]1CSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(C(F)(F)F)n(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1
InChIInChI=1S/C30H29F5N6O2S/c1-39-8-2-3-18(39)14-44-29-37-26-20(27(38-29)40-12-16-5-6-17(13-40)36-16)11-23(30(33,34)35)41(28(26)43)22-10-19(42)9-15-4-7-21(31)25(32)24(15)22/h4,7,9-11,16-18,36,42H,2-3,5-6,8,12-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyZWZRPYIIHNQPID-KSZLIROESA-N
MW632.66 g/mol
LogP5.06
Rot. Bonds5

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 175826418) has the molecular formula C30H29F5N6O2S and a molecular weight of 632.66 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
PubChem CID175826418
Molecular FormulaC30H29F5N6O2S
Molecular Weight632.66 g/mol
Exact Mass632.20
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
SMILESCN1CCC[C@H]1CSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(C(F)(F)F)n(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1
InChIInChI=1S/C30H29F5N6O2S/c1-39-8-2-3-18(39)14-44-29-37-26-20(27(38-29)40-12-16-5-6-17(13-40)36-16)11-23(30(33,34)35)41(28(26)43)22-10-19(42)9-15-4-7-21(31)25(32)24(15)22/h4,7,9-11,16-18,36,42H,2-3,5-6,8,12-14H2,1H3/t16-,17+,18-/m0/s1
InChIKeyZWZRPYIIHNQPID-KSZLIROESA-N
XLogP5.06
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812729
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylsulfanyl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175826317
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170793533
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methoxy-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 170186667
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175812659
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167179771
4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one
CID 175826350
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912360
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912383
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
2-[dideuterio-[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-4-octan-3-ylpyrido[3,4-d]pyrimidin-8-one
CID 175888526

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one (CID 175826418) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is CN1CCC[C@H]1CSc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cc(C(F)(F)F)n(-c3cc(O)cc4ccc(F)c(F)c34)c(=O)c2n1.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
The InChIKey is ZWZRPYIIHNQPID-KSZLIROESA-N. The full InChI is InChI=1S/C30H29F5N6O2S/c1-39-8-2-3-18(39)14-44-29-37-26-20(27(38-29)40-12-16-5-6-17(13-40)36-16)11-23(30(33,34)35)41(28(26)43)22-10-19(42)9-15-4-7-21(31)25(32)24(15)22/h4,7,9-11,16-18,36,42H,2-3,5-6,8,12-14H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 632.66 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methylsulfanyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 175826418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).