tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H26FN5O4 — CID 162726023

IUPACtert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C22H26FN5O4/c1-22(2,3)32-21(31)27-10-7-13(8-11-27)14-5-6-15-18(17(14)23)26(4)25-19(15)28-12-9-16(29)24-20(28)30/h5-7H,8-12H2,1-4H3,(H,24,29,30)
InChIKeyKRNGTQFHDRWDEJ-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162726023) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162726023
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Nametert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21
InChIInChI=1S/C22H26FN5O4/c1-22(2,3)32-21(31)27-10-7-13(8-11-27)14-5-6-15-18(17(14)23)26(4)25-19(15)28-12-9-16(29)24-20(28)30/h5-7H,8-12H2,1-4H3,(H,24,29,30)
InChIKeyKRNGTQFHDRWDEJ-UHFFFAOYSA-N
XLogP3.18
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-methyl-2-oxobenzimidazol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167471187
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164557398
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
1-(7-fluoro-1-methyl-6-piperazin-1-ylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 162725457
tert-butyl 6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171565372
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl 4-[4-fluoro-3-propan-2-yl-1-tri(propan-2-yl)silylindol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140830353
tert-butyl 4-(2-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 23157130
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
CID 177016901
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162726023) is tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)c(F)c21.
What is the InChIKey of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KRNGTQFHDRWDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-22(2,3)32-21(31)27-10-7-13(8-11-27)14-5-6-15-18(17(14)23)26(4)25-19(15)28-12-9-16(29)24-20(28)30/h5-7H,8-12H2,1-4H3,(H,24,29,30).
What are the key properties of tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162726023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).