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 123968432

IUPAC1-[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
SMILESCNCC(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
InChIKeyRXIUHEVEJAZMEO-UHFFFAOYSA-N
MW592.02 g/mol
LogP4.62
Rot. Bonds9

About 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

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 123968432) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is 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 Name1-[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 CID123968432
Molecular FormulaC27H29ClF3N7O3
Molecular Weight592.02 g/mol
Exact Mass591.20
IUPAC Name1-[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
SMILESCNCC(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
InChIKeyRXIUHEVEJAZMEO-UHFFFAOYSA-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 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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Related Compounds

US10633389, Example 157-3
CID 90425481
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 167-3
CID 118868134
US10633389, Example 74-3
CID 118881384
US10633389, Example 86-3
CID 118881389
US10633389, Example 164-3
CID 118881411
US10633389, Example 184-3
CID 118881418
US10633389, Example 185-3
CID 118881419
US10633389, Example 206-3
CID 118881425
US10633389, Example 223-3
CID 118881431
US10633389, Example 295-3
CID 118881433

Frequently Asked Questions

What is the IUPAC name of 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 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 123968432) is 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 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 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 CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnn(CC(F)(F)F)c4C3)n2)c1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 123968432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).