(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C47H50F6N10O5 — CID 167531560

IUPAC(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.CC[C@](C)(N)c1cnc(C(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
InChIInChI=1S/C24H26F3N5O3.C23H24F3N5O2/c1-5-23(4,28)17-10-30-21(34-11-24(25,26)27)16-9-29-19(8-15(16)17)31-18-7-6-14-20(32-18)12(2)13(3)35-22(14)33;1-5-22(4,27)16-10-29-20(23(24,25)26)15-9-28-18(8-14(15)16)30-17-7-6-13-19(31-17)11(2)12(3)33-21(13)32/h6-10,12-13H,5,11,28H2,1-4H3,(H,29,31,32);6-12H,5,27H2,1-4H3,(H,28,30,31)/t12-,13-,23+;11-,12-,22-/m00/s1
InChIKeyAASNBJOOFUZGHZ-YDTFIMFMSA-N
MW948.97 g/mol
LogP9.99
Rot. Bonds10

About (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 167531560) has the molecular formula C47H50F6N10O5 and a molecular weight of 948.97 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
PubChem CID167531560
Molecular FormulaC47H50F6N10O5
Molecular Weight948.97 g/mol
Exact Mass948.39
IUPAC Name(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
SMILESCC[C@@](C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.CC[C@](C)(N)c1cnc(C(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
InChIInChI=1S/C24H26F3N5O3.C23H24F3N5O2/c1-5-23(4,28)17-10-30-21(34-11-24(25,26)27)16-9-29-19(8-15(16)17)31-18-7-6-14-20(32-18)12(2)13(3)35-22(14)33;1-5-22(4,27)16-10-29-20(23(24,25)26)15-9-28-18(8-14(15)16)30-17-7-6-13-19(31-17)11(2)12(3)33-21(13)32/h6-10,12-13H,5,11,28H2,1-4H3,(H,29,31,32);6-12H,5,27H2,1-4H3,(H,28,30,31)/t12-,13-,23+;11-,12-,22-/m00/s1
InChIKeyAASNBJOOFUZGHZ-YDTFIMFMSA-N
XLogP9.99
TPSA215.27 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.97
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The IUPAC name of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 167531560) is (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.
What is the SMILES notation for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The canonical SMILES for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@@](C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.CC[C@](C)(N)c1cnc(C(F)(F)F)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.
What is the InChIKey of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
The InChIKey is AASNBJOOFUZGHZ-YDTFIMFMSA-N. The full InChI is InChI=1S/C24H26F3N5O3.C23H24F3N5O2/c1-5-23(4,28)17-10-30-21(34-11-24(25,26)27)16-9-29-19(8-15(16)17)31-18-7-6-14-20(32-18)12(2)13(3)35-22(14)33;1-5-22(4,27)16-10-29-20(23(24,25)26)15-9-28-18(8-14(15)16)30-17-7-6-13-19(31-17)11(2)12(3)33-21(13)32/h6-10,12-13H,5,11,28H2,1-4H3,(H,29,31,32);6-12H,5,27H2,1-4H3,(H,28,30,31)/t12-,13-,23+;11-,12-,22-/m00/s1.
What are the key properties of (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?
(7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 948.97 g/mol, XLogP of 9.99, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-2-[[5-[(2R)-2-aminobutan-2-yl]-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one;(7S,8R)-2-[[5-[(2S)-2-aminobutan-2-yl]-8-(trifluoromethyl)-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 167531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).