tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate

C25H31N5O5 — CID 166041477

IUPACtert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate
SMILES[2H]COc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-24(2,3)35-23(33)25(4,5)13-28-20(31)17-10-15(12-27-22(17)34-7)14-8-9-16-18(11-14)29-30-19(16)21(32)26-6/h8-12H,13H2,1-7H3,(H,26,32)(H,28,31)(H,29,30)/i7D
InChIKeyWPXGMSMRXHPOKV-WHRKIXHSSA-N
MW482.56 g/mol
LogP3.09
Rot. Bonds8

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

tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate (PubChem CID 166041477) has the molecular formula C25H31N5O5 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate
PubChem CID166041477
Molecular FormulaC25H31N5O5
Molecular Weight482.56 g/mol
Exact Mass482.24
IUPAC Nametert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate
SMILES[2H]COc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31N5O5/c1-24(2,3)35-23(33)25(4,5)13-28-20(31)17-10-15(12-27-22(17)34-7)14-8-9-16-18(11-14)29-30-19(16)21(32)26-6/h8-12H,13H2,1-7H3,(H,26,32)(H,28,31)(H,29,30)/i7D
InChIKeyWPXGMSMRXHPOKV-WHRKIXHSSA-N
XLogP3.09
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate (CID 166041477) is tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate is [2H]COc1ncc(-c2ccc3c(C(=O)NC)n[nH]c3c2)cc1C(=O)NCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate?
The InChIKey is WPXGMSMRXHPOKV-WHRKIXHSSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-24(2,3)35-23(33)25(4,5)13-28-20(31)17-10-15(12-27-22(17)34-7)14-8-9-16-18(11-14)29-30-19(16)21(32)26-6/h8-12H,13H2,1-7H3,(H,26,32)(H,28,31)(H,29,30)/i7D.
What are the key properties of tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate?
tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate has a molecular weight of 482.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate is sourced from PubChem (CID 166041477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).