1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine

C32H37F3N4O — CID 174110806

IUPAC1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine
SMILESCC(C)(F)c1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc2c1F
InChIInChI=1S/C32H37F3N4O/c1-31(2,35)26-7-4-3-6-23(26)29-28(34)24-13-27(40-19-32-10-5-11-39(32)18-22(33)14-32)37-30(25(24)15-36-29)38-16-20-8-9-21(12-20)17-38/h3-4,6-7,13,15,20-22H,5,8-12,14,16-19H2,1-2H3/t20?,21?,22-,32+/m1/s1
InChIKeyRBIHILOXPPSBQK-WIQKNPMMSA-N
MW550.67 g/mol
LogP6.83
Rot. Bonds6

About 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine

1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine (PubChem CID 174110806) has the molecular formula C32H37F3N4O and a molecular weight of 550.67 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine.

Molecular Properties

Compound Name1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine
PubChem CID174110806
Molecular FormulaC32H37F3N4O
Molecular Weight550.67 g/mol
Exact Mass550.29
IUPAC Name1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine
SMILESCC(C)(F)c1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc2c1F
InChIInChI=1S/C32H37F3N4O/c1-31(2,35)26-7-4-3-6-23(26)29-28(34)24-13-27(40-19-32-10-5-11-39(32)18-22(33)14-32)37-30(25(24)15-36-29)38-16-20-8-9-21(12-20)17-38/h3-4,6-7,13,15,20-22H,5,8-12,14,16-19H2,1-2H3/t20?,21?,22-,32+/m1/s1
InChIKeyRBIHILOXPPSBQK-WIQKNPMMSA-N
XLogP6.83
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine with MolForge

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Related Compounds

5-ethynyl-6-fluoro-4-[4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-3-yl]naphthalen-2-ol
CID 169184575
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)-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
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-(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-(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
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
tert-butyl (1R,5S)-3-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521815
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
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
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-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine
CID 167609826

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine?
The IUPAC name of 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine (CID 174110806) is 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine.
What is the SMILES notation for 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine?
The canonical SMILES for 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine is CC(C)(F)c1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc2c1F.
What is the InChIKey of 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine?
The InChIKey is RBIHILOXPPSBQK-WIQKNPMMSA-N. The full InChI is InChI=1S/C32H37F3N4O/c1-31(2,35)26-7-4-3-6-23(26)29-28(34)24-13-27(40-19-32-10-5-11-39(32)18-22(33)14-32)37-30(25(24)15-36-29)38-16-20-8-9-21(12-20)17-38/h3-4,6-7,13,15,20-22H,5,8-12,14,16-19H2,1-2H3/t20?,21?,22-,32+/m1/s1.
What are the key properties of 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine?
1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine has a molecular weight of 550.67 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[2-(2-fluoropropan-2-yl)phenyl]-2,7-naphthyridine is sourced from PubChem (CID 174110806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).