tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

C28H37FN6O5 — CID 142743296

IUPACtert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCO[C@@H](CO)C2)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
InChIInChI=1S/C28H37FN6O5/c1-17-10-18-13-30-35(25-12-24(31-26(32-25)38-5)33-8-9-39-19(14-33)16-36)23(18)11-21(17)20-6-7-34(15-22(20)29)27(37)40-28(2,3)4/h10-13,19-20,22,36H,6-9,14-16H2,1-5H3/t19-,20-,22-/m1/s1
InChIKeyAJVMTVRNSSWEAM-KCZVDYSFSA-N
MW556.64 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (PubChem CID 142743296) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
PubChem CID142743296
Molecular FormulaC28H37FN6O5
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCO[C@@H](CO)C2)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1
InChIInChI=1S/C28H37FN6O5/c1-17-10-18-13-30-35(25-12-24(31-26(32-25)38-5)33-8-9-39-19(14-33)16-36)23(18)11-21(17)20-6-7-34(15-22(20)29)27(37)40-28(2,3)4/h10-13,19-20,22,36H,6-9,14-16H2,1-5H3/t19-,20-,22-/m1/s1
InChIKeyAJVMTVRNSSWEAM-KCZVDYSFSA-N
XLogP3.39
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298
tert-butyl 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135273745
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284297
tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 146441164
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
[(2S)-4-[6-[6-(3-fluorooxan-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485740
[(2R)-4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485821
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
CID 162189720
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid
CID 175155646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (CID 142743296) is tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is COc1nc(N2CCO[C@@H](CO)C2)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4F)cc32)n1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The InChIKey is AJVMTVRNSSWEAM-KCZVDYSFSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-17-10-18-13-30-35(25-12-24(31-26(32-25)38-5)33-8-9-39-19(14-33)16-36)23(18)11-21(17)20-6-7-34(15-22(20)29)27(37)40-28(2,3)4/h10-13,19-20,22,36H,6-9,14-16H2,1-5H3/t19-,20-,22-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142743296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).