tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate

C27H33ClFN7O2 — CID 176566502

IUPACtert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1cn2cc(Nc3nn(C)c4cc(N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc(Cl)c34)cc(F)c2n1
InChIInChI=1S/C27H33ClFN7O2/c1-15-11-35-14-18(8-21(29)25(35)30-15)31-24-23-20(28)9-19(10-22(23)33(7)32-24)34-12-16(2)36(17(3)13-34)26(37)38-27(4,5)6/h8-11,14,16-17H,12-13H2,1-7H3,(H,31,32)/t16-,17+
InChIKeyXHENKWPRWGVVLU-CALCHBBNSA-N
MW542.06 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 176566502) has the molecular formula C27H33ClFN7O2 and a molecular weight of 542.06 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID176566502
Molecular FormulaC27H33ClFN7O2
Molecular Weight542.06 g/mol
Exact Mass541.24
IUPAC Nametert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCc1cn2cc(Nc3nn(C)c4cc(N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc(Cl)c34)cc(F)c2n1
InChIInChI=1S/C27H33ClFN7O2/c1-15-11-35-14-18(8-21(29)25(35)30-15)31-24-23-20(28)9-19(10-22(23)33(7)32-24)34-12-16(2)36(17(3)13-34)26(37)38-27(4,5)6/h8-11,14,16-17H,12-13H2,1-7H3,(H,31,32)/t16-,17+
InChIKeyXHENKWPRWGVVLU-CALCHBBNSA-N
XLogP5.90
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167500627
tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167500543
tert-butyl 4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methoxyquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175586818
tert-butyl 4-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxopyrido[1,2-a][1,3,5]triazin-7-yl]-2,6-dimethylpiperazine-1-carboxylate;ethane
CID 172601532
tert-butyl (2R,6S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-methyl-3,4-dihydrocinnolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 167500460
tert-butyl (2S)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-3-methoxy-2-methylquinoxalin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175586868
tert-butyl (2S)-4-[(3R)-1-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]pyrrolidin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 175593458
[4-chloro-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-[(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]indazol-1-yl]-cyclopropylmethanone
CID 176566032
tert-butyl N-[(3S,4R)-1-[5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]pyrazin-2-yl]-4-methylpyrrolidin-3-yl]carbamate
CID 168758640
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580
tert-butyl 4-[6-[[1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methylprop-1-enyl]amino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 168888282
4-chloro-N-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-6-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-1H-indazol-3-amine
CID 176566176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 176566502) is tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate is Cc1cn2cc(Nc3nn(C)c4cc(N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc(Cl)c34)cc(F)c2n1.
What is the InChIKey of tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is XHENKWPRWGVVLU-CALCHBBNSA-N. The full InChI is InChI=1S/C27H33ClFN7O2/c1-15-11-35-14-18(8-21(29)25(35)30-15)31-24-23-20(28)9-19(10-22(23)33(7)32-24)34-12-16(2)36(17(3)13-34)26(37)38-27(4,5)6/h8-11,14,16-17H,12-13H2,1-7H3,(H,31,32)/t16-,17+.
What are the key properties of tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 542.06 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-[4-chloro-3-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)amino]-1-methylindazol-6-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176566502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).