tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

C30H35FN6O2 — CID 168978963

IUPACtert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(C4CC4)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN6O2/c1-17-14-36(15-18(2)37(17)29(38)39-30(3,4)5)22-11-24-23(19-7-8-19)12-26(33-28(24)32-13-22)20-9-21-16-35(6)34-27(21)25(31)10-20/h9-13,16-19H,7-8,14-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyFIXIURCXJCYTAX-ROUUACIJSA-N
MW530.65 g/mol
LogP6.03
Rot. Bonds3

About tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 168978963) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID168978963
Molecular FormulaC30H35FN6O2
Molecular Weight530.65 g/mol
Exact Mass530.28
IUPAC Nametert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(C4CC4)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN6O2/c1-17-14-36(15-18(2)37(17)29(38)39-30(3,4)5)22-11-24-23(19-7-8-19)12-26(33-28(24)32-13-22)20-9-21-16-35(6)34-27(21)25(31)10-20/h9-13,16-19H,7-8,14-15H2,1-6H3/t17-,18-/m0/s1
InChIKeyFIXIURCXJCYTAX-ROUUACIJSA-N
XLogP6.03
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
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,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
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 (3R)-3-[[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-methylamino]pyrrolidine-1-carboxylate
CID 168978617
tert-butyl (2S,6R)-4-[6-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]pyrido[2,3-b]pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978776
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 (2R,6S)-4-[8-fluoro-2-[6-(methoxymethoxy)-2-methylindazol-5-yl]quinolin-6-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168977509
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-methylsulfanyl-N-propylpyrrolidin-3-amine
CID 170019279
tert-butyl 7-[7-fluoro-5-(7-fluoro-2-methylindazol-5-yl)indazol-2-yl]-4-azaspiro[2.5]octane-4-carboxylate
CID 168902406
tert-butyl (2S,6R)-4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 178050612

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is C[C@H]1CN(c2cnc3nc(-c4cc(F)c5nn(C)cc5c4)cc(C4CC4)c3c2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is FIXIURCXJCYTAX-ROUUACIJSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-17-14-36(15-18(2)37(17)29(38)39-30(3,4)5)22-11-24-23(19-7-8-19)12-26(33-28(24)32-13-22)20-9-21-16-35(6)34-27(21)25(31)10-20/h9-13,16-19H,7-8,14-15H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6S)-4-[5-cyclopropyl-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 168978963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).