tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate

C23H28F3N5O4 — CID 166169141

IUPACtert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c([C@@H]3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C23H28F3N5O4/c1-22(2,3)35-19(33)11-30-7-5-15(23(25,26)12-30)13-10-17-14(9-16(13)24)20(28-29(17)4)31-8-6-18(32)27-21(31)34/h9-10,15H,5-8,11-12H2,1-4H3,(H,27,32,34)/t15-/m0/s1
InChIKeyBMOAGBMDJNMIRE-HNNXBMFYSA-N
MW495.50 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate

tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate (PubChem CID 166169141) has the molecular formula C23H28F3N5O4 and a molecular weight of 495.50 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate
PubChem CID166169141
Molecular FormulaC23H28F3N5O4
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC Nametert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate
SMILESCn1nc(N2CCC(=O)NC2=O)c2cc(F)c([C@@H]3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C23H28F3N5O4/c1-22(2,3)35-19(33)11-30-7-5-15(23(25,26)12-30)13-10-17-14(9-16(13)24)20(28-29(17)4)31-8-6-18(32)27-21(31)34/h9-10,15H,5-8,11-12H2,1-4H3,(H,27,32,34)/t15-/m0/s1
InChIKeyBMOAGBMDJNMIRE-HNNXBMFYSA-N
XLogP2.92
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 4-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 172590089
ethane;1-(5-fluoro-1,6-dimethylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 177011148
1-[5-fluoro-1-methyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166117692
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-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 177160946
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
1-[5-fluoro-6-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177011283
2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidin-1-yl]acetic acid
CID 156505877
1-[5-fluoro-1-methyl-6-(4-propan-2-ylpiperazin-1-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 166468113
2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
CID 166168025
6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline
CID 177011963
1-[1,5-dimethyl-6-(1-propan-2-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170931697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate (CID 166169141) is tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate is Cn1nc(N2CCC(=O)NC2=O)c2cc(F)c([C@@H]3CCN(CC(=O)OC(C)(C)C)CC3(F)F)cc21.
What is the InChIKey of tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate?
The InChIKey is BMOAGBMDJNMIRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28F3N5O4/c1-22(2,3)35-19(33)11-30-7-5-15(23(25,26)12-30)13-10-17-14(9-16(13)24)20(28-29(17)4)31-8-6-18(32)27-21(31)34/h9-10,15H,5-8,11-12H2,1-4H3,(H,27,32,34)/t15-/m0/s1.
What are the key properties of tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate?
tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate has a molecular weight of 495.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetate is sourced from PubChem (CID 166169141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).