tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate

C23H27N5O5 — CID 175664700

IUPACtert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
SMILES[2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O5/c1-23(2,3)33-18(29)8-9-25-20(30)16-10-14(12-26-22(16)32-5)13-6-7-15-17(11-13)27-28-19(15)21(31)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,31)(H,25,30)(H,27,28)/i5D3
InChIKeyCFWVBXAGQDTNNG-VPYROQPTSA-N
MW456.52 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate

tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate (PubChem CID 175664700) has the molecular formula C23H27N5O5 and a molecular weight of 456.52 g/mol. Its IUPAC name is tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
PubChem CID175664700
Molecular FormulaC23H27N5O5
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Nametert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
SMILES[2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C23H27N5O5/c1-23(2,3)33-18(29)8-9-25-20(30)16-10-14(12-26-22(16)32-5)13-6-7-15-17(11-13)27-28-19(15)21(31)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,31)(H,25,30)(H,27,28)/i5D3
InChIKeyCFWVBXAGQDTNNG-VPYROQPTSA-N
XLogP2.45
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate
CID 166041477
3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 175819792
N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664699
tert-butyl 4-[[2-methoxy-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-3-pyridinyl]amino]-2,2-dimethyl-4-oxobutanoate
CID 172553359
6-[6-methoxy-5-[[2-(2-methylpropoxy)phenyl]methylcarbamoyl]-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
CID 166041487
[3-[[2-methoxy-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]cyclohexyl]carbamic acid
CID 146443634
N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664770
6-[5-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
CID 166041334
N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 166041428
6-[6-(deuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
CID 166041359
tert-butyl (3R)-3-[[2-deuterio-4-methoxy-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]butanoate
CID 175813309
6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
CID 166041454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate (CID 175664700) is tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate is [2H]C([2H])([2H])Oc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate?
The InChIKey is CFWVBXAGQDTNNG-VPYROQPTSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-23(2,3)33-18(29)8-9-25-20(30)16-10-14(12-26-22(16)32-5)13-6-7-15-17(11-13)27-28-19(15)21(31)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,24,31)(H,25,30)(H,27,28)/i5D3.
What are the key properties of tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate?
tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate has a molecular weight of 456.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 175664700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).