tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate

C26H29FN6O2 — CID 168978822

IUPACtert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29FN6O2/c1-16-14-32(8-9-33(16)25(34)35-26(2,3)4)20-11-17-6-7-22(29-24(17)28-13-20)18-10-19-15-31(5)30-23(19)21(27)12-18/h6-7,10-13,15-16H,8-9,14H2,1-5H3/t16-/m0/s1
InChIKeyBFMZGANFEMPEKX-INIZCTEOSA-N
MW476.56 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 168978822) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
PubChem CID168978822
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Nametert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H29FN6O2/c1-16-14-32(8-9-33(16)25(34)35-26(2,3)4)20-11-17-6-7-22(29-24(17)28-13-20)18-10-19-15-31(5)30-23(19)21(27)12-18/h6-7,10-13,15-16H,8-9,14H2,1-5H3/t16-/m0/s1
InChIKeyBFMZGANFEMPEKX-INIZCTEOSA-N
XLogP4.77
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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 (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617
tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978963
tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978921
tert-butyl (2S)-4-[4-ethoxy-5-[(7-fluoro-2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 172551724
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2S,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978237
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
5-[6-[(5R)-3-[(6R)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]-5-methylpiperazin-1-yl]-4-methoxypyrido[2,3-d]pyrimidin-2-yl]-2,7-dimethylindazol-6-ol
CID 170011873
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate (CID 168978822) is tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)ccc3c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BFMZGANFEMPEKX-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-16-14-32(8-9-33(16)25(34)35-26(2,3)4)20-11-17-6-7-22(29-24(17)28-13-20)18-10-19-15-31(5)30-23(19)21(27)12-18/h6-7,10-13,15-16H,8-9,14H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 476.56 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168978822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).