3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline

C29H32F5N7O — CID 166069191

IUPAC3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline
SMILESCc1nc(-c2cc(N)cc(C(F)(F)F)c2)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
InChIInChI=1S/C29H32F5N7O/c1-15-22-25(23(31)24(36-15)16-7-17(29(32,33)34)9-19(35)8-16)38-27(39-26(22)40-12-20-3-4-21(13-40)37-20)42-14-28-5-2-6-41(28)11-18(30)10-28/h7-9,18,20-21,37H,2-6,10-14,35H2,1H3/t18-,20-,21+,28+/m1/s1
InChIKeyHXAKEPHJTGITMM-LMKSVMFESA-N
MW589.61 g/mol
LogP4.64
Rot. Bonds5

About 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline

3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline (PubChem CID 166069191) has the molecular formula C29H32F5N7O and a molecular weight of 589.61 g/mol. Its IUPAC name is 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline
PubChem CID166069191
Molecular FormulaC29H32F5N7O
Molecular Weight589.61 g/mol
Exact Mass589.26
IUPAC Name3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline
SMILESCc1nc(-c2cc(N)cc(C(F)(F)F)c2)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
InChIInChI=1S/C29H32F5N7O/c1-15-22-25(23(31)24(36-15)16-7-17(29(32,33)34)9-19(35)8-16)38-27(39-26(22)40-12-20-3-4-21(13-40)37-20)42-14-28-5-2-6-41(28)11-18(30)10-28/h7-9,18,20-21,37H,2-6,10-14,35H2,1H3/t18-,20-,21+,28+/m1/s1
InChIKeyHXAKEPHJTGITMM-LMKSVMFESA-N
XLogP4.64
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline (CID 166069191) is 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline is Cc1nc(-c2cc(N)cc(C(F)(F)F)c2)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.
What is the InChIKey of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline?
The InChIKey is HXAKEPHJTGITMM-LMKSVMFESA-N. The full InChI is InChI=1S/C29H32F5N7O/c1-15-22-25(23(31)24(36-15)16-7-17(29(32,33)34)9-19(35)8-16)38-27(39-26(22)40-12-20-3-4-21(13-40)37-20)42-14-28-5-2-6-41(28)11-18(30)10-28/h7-9,18,20-21,37H,2-6,10-14,35H2,1H3/t18-,20-,21+,28+/m1/s1.
What are the key properties of 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline?
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline has a molecular weight of 589.61 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166069191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).