5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine

C21H24F4N6O — CID 135188693

IUPAC5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@]1(F)CCN(c2nc(-c3cnc(N)c(C(F)(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CO4)n2)C1
InChIInChI=1S/C21H24F4N6O/c1-20(22)4-5-30(11-20)19-28-16(12-6-15(21(23,24)25)18(26)27-8-12)7-17(29-19)31-9-14-3-2-13(31)10-32-14/h6-8,13-14H,2-5,9-11H2,1H3,(H2,26,27)/t13-,14-,20+/m0/s1
InChIKeyFUUCLLCSZVZCKJ-PJSUUKDQSA-N
MW452.46 g/mol
LogP3.45
Rot. Bonds3

About 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 135188693) has the molecular formula C21H24F4N6O and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID135188693
Molecular FormulaC21H24F4N6O
Molecular Weight452.46 g/mol
Exact Mass452.19
IUPAC Name5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESC[C@@]1(F)CCN(c2nc(-c3cnc(N)c(C(F)(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CO4)n2)C1
InChIInChI=1S/C21H24F4N6O/c1-20(22)4-5-30(11-20)19-28-16(12-6-15(21(23,24)25)18(26)27-8-12)7-17(29-19)31-9-14-3-2-13(31)10-32-14/h6-8,13-14H,2-5,9-11H2,1H3,(H2,26,27)/t13-,14-,20+/m0/s1
InChIKeyFUUCLLCSZVZCKJ-PJSUUKDQSA-N
XLogP3.45
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 135188693) is 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine is C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(C(F)(F)F)c3)cc(N3C[C@@H]4CC[C@H]3CO4)n2)C1.
What is the InChIKey of 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FUUCLLCSZVZCKJ-PJSUUKDQSA-N. The full InChI is InChI=1S/C21H24F4N6O/c1-20(22)4-5-30(11-20)19-28-16(12-6-15(21(23,24)25)18(26)27-8-12)7-17(29-19)31-9-14-3-2-13(31)10-32-14/h6-8,13-14H,2-5,9-11H2,1H3,(H2,26,27)/t13-,14-,20+/m0/s1.
What are the key properties of 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 452.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 135188693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).