(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H29ClF3N7O3 — CID 118881464

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(CC(F)(F)F)c4C3)n2)c1
InChIInChI=1S/C27H29ClF3N7O3/c1-14-24(23-15(2)36-41-16(23)3)34-25(20-7-19(5-6-21(20)28)40-12-18(39)9-32-4)35-26(14)37-10-17-8-33-38(22(17)11-37)13-27(29,30)31/h5-8,18,32,39H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyRXIUHEVEJAZMEO-GOSISDBHSA-N
MW592.02 g/mol
LogP4.62
Rot. Bonds9

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881464) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881464
Molecular FormulaC27H29ClF3N7O3
Molecular Weight592.02 g/mol
Exact Mass591.20
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(CC(F)(F)F)c4C3)n2)c1
InChIInChI=1S/C27H29ClF3N7O3/c1-14-24(23-15(2)36-41-16(23)3)34-25(20-7-19(5-6-21(20)28)40-12-18(39)9-32-4)35-26(14)37-10-17-8-33-38(22(17)11-37)13-27(29,30)31/h5-8,18,32,39H,9-13H2,1-4H3/t18-/m1/s1
InChIKeyRXIUHEVEJAZMEO-GOSISDBHSA-N
XLogP4.62
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881464) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(CC(F)(F)F)c4C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is RXIUHEVEJAZMEO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c1-14-24(23-15(2)36-41-16(23)3)34-25(20-7-19(5-6-21(20)28)40-12-18(39)9-32-4)35-26(14)37-10-17-8-33-38(22(17)11-37)13-27(29,30)31/h5-8,18,32,39H,9-13H2,1-4H3/t18-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 592.02 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).