4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine

C30H32F5N5OS — CID 174110790

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine
SMILESCc1ccc(SC(F)(F)F)c(-c2ncc3c(N4CC5CCC(C5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIInChI=1S/C30H32F5N5OS/c1-17-3-6-23(42-30(33,34)35)21(9-17)25-24(32)26-22(12-36-25)27(39-13-18-4-5-19(10-18)14-39)38-28(37-26)41-16-29-7-2-8-40(29)15-20(31)11-29/h3,6,9,12,18-20H,2,4-5,7-8,10-11,13-16H2,1H3/t18?,19?,20-,29+/m1/s1
InChIKeyXGRJPWKNLQXCEC-FGVUDUQXSA-N
MW605.68 g/mol
LogP6.94
Rot. Bonds6

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 174110790) has the molecular formula C30H32F5N5OS and a molecular weight of 605.68 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine
PubChem CID174110790
Molecular FormulaC30H32F5N5OS
Molecular Weight605.68 g/mol
Exact Mass605.22
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine
SMILESCc1ccc(SC(F)(F)F)c(-c2ncc3c(N4CC5CCC(C5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
InChIInChI=1S/C30H32F5N5OS/c1-17-3-6-23(42-30(33,34)35)21(9-17)25-24(32)26-22(12-36-25)27(39-13-18-4-5-19(10-18)14-39)38-28(37-26)41-16-29-7-2-8-40(29)15-20(31)11-29/h3,6,9,12,18-20H,2,4-5,7-8,10-11,13-16H2,1H3/t18?,19?,20-,29+/m1/s1
InChIKeyXGRJPWKNLQXCEC-FGVUDUQXSA-N
XLogP6.94
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethylsulfanyl)phenol
CID 167614444
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583875
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(5-ethylisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167566101
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidine
CID 164521261
3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylphenol
CID 164521456
3-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 167679636
(1R,5R,6R)-3-[7-[4-bromo-3-(methoxymethoxy)naphthalen-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]octan-6-ol
CID 176890153
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine
CID 167596151
7-(8-chloronaphthalen-1-yl)-8-fluoro-4-(6-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560471
7-(2-cyclobutylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine;dihydrochloride
CID 164521465
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;tert-butyl 3-[8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;deuterium monohydride
CID 167590425

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine (CID 174110790) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine is Cc1ccc(SC(F)(F)F)c(-c2ncc3c(N4CC5CCC(C5)C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine?
The InChIKey is XGRJPWKNLQXCEC-FGVUDUQXSA-N. The full InChI is InChI=1S/C30H32F5N5OS/c1-17-3-6-23(42-30(33,34)35)21(9-17)25-24(32)26-22(12-36-25)27(39-13-18-4-5-19(10-18)14-39)38-28(37-26)41-16-29-7-2-8-40(29)15-20(31)11-29/h3,6,9,12,18-20H,2,4-5,7-8,10-11,13-16H2,1H3/t18?,19?,20-,29+/m1/s1.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 605.68 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-methyl-2-(trifluoromethylsulfanyl)phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174110790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).