tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate

C24H26FN5O2S — CID 177038429

IUPACtert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCn1cc2cc(-c3ncc4cc(C[C@H]5CCN(C(=O)OC(C)(C)C)C5)sc4n3)cc(F)c2n1
InChIInChI=1S/C24H26FN5O2S/c1-24(2,3)32-23(31)30-6-5-14(12-30)7-18-9-16-11-26-21(27-22(16)33-18)15-8-17-13-29(4)28-20(17)19(25)10-15/h8-11,13-14H,5-7,12H2,1-4H3/t14-/m1/s1
InChIKeyUPXOPZKCRJDXAT-CQSZACIVSA-N
MW467.57 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 177038429) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID177038429
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Nametert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCn1cc2cc(-c3ncc4cc(C[C@H]5CCN(C(=O)OC(C)(C)C)C5)sc4n3)cc(F)c2n1
InChIInChI=1S/C24H26FN5O2S/c1-24(2,3)32-23(31)30-6-5-14(12-30)7-18-9-16-11-26-21(27-22(16)33-18)15-8-17-13-29(4)28-20(17)19(25)10-15/h8-11,13-14H,5-7,12H2,1-4H3/t14-/m1/s1
InChIKeyUPXOPZKCRJDXAT-CQSZACIVSA-N
XLogP5.18
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 162433031
tert-butyl N-ethyl-N-[1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]piperidin-4-yl]carbamate
CID 162433196
tert-butyl 1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 162433144
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406
methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950850

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate (CID 177038429) is tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is Cn1cc2cc(-c3ncc4cc(C[C@H]5CCN(C(=O)OC(C)(C)C)C5)sc4n3)cc(F)c2n1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UPXOPZKCRJDXAT-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-24(2,3)32-23(31)30-6-5-14(12-30)7-18-9-16-11-26-21(27-22(16)33-18)15-8-17-13-29(4)28-20(17)19(25)10-15/h8-11,13-14H,5-7,12H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177038429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).