(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H37ClF2N6O3 — CID 118881477

IUPAC(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(CC(F)F)CC4)C3)n2)c1
InChIInChI=1S/C29H37ClF2N6O3/c1-17-26(25-18(2)36-41-19(25)3)34-27(22-11-21(5-6-23(22)30)40-14-20(39)12-33-4)35-28(17)38-15-29(16-38)7-9-37(10-8-29)13-24(31)32/h5-6,11,20,24,33,39H,7-10,12-16H2,1-4H3/t20-/m1/s1
InChIKeyUAYNQUVYXOQXGT-HXUWFJFHSA-N
MW591.10 g/mol
LogP4.50
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881477) has the molecular formula C29H37ClF2N6O3 and a molecular weight of 591.10 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881477
Molecular FormulaC29H37ClF2N6O3
Molecular Weight591.10 g/mol
Exact Mass590.26
IUPAC Name(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(CC(F)F)CC4)C3)n2)c1
InChIInChI=1S/C29H37ClF2N6O3/c1-17-26(25-18(2)36-41-19(25)3)34-27(22-11-21(5-6-23(22)30)40-14-20(39)12-33-4)35-28(17)38-15-29(16-38)7-9-37(10-8-29)13-24(31)32/h5-6,11,20,24,33,39H,7-10,12-16H2,1-4H3/t20-/m1/s1
InChIKeyUAYNQUVYXOQXGT-HXUWFJFHSA-N
XLogP4.50
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.10
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-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-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881477) is (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(CC(F)F)CC4)C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is UAYNQUVYXOQXGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37ClF2N6O3/c1-17-26(25-18(2)36-41-19(25)3)34-27(22-11-21(5-6-23(22)30)40-14-20(39)12-33-4)35-28(17)38-15-29(16-38)7-9-37(10-8-29)13-24(31)32/h5-6,11,20,24,33,39H,7-10,12-16H2,1-4H3/t20-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 591.10 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-[7-(2,2-difluoroethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).