tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

C31H35FN8O3 — CID 70814962

IUPACtert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCCc1nn(Cc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3F)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIInChI=1S/C31H35FN8O3/c1-5-22-28-23(35-29(41)26-16-33-27-11-6-7-13-38(26)27)9-8-10-25(28)40(36-22)18-20-15-34-39(17-20)24-12-14-37(19-21(24)32)30(42)43-31(2,3)4/h6-11,13,15-17,21,24H,5,12,14,18-19H2,1-4H3,(H,35,41)
InChIKeyLDWMTXJTDBNCJV-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 70814962) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID70814962
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Nametert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCCc1nn(Cc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3F)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12
InChIInChI=1S/C31H35FN8O3/c1-5-22-28-23(35-29(41)26-16-33-27-11-6-7-13-38(26)27)9-8-10-25(28)40(36-22)18-20-15-34-39(17-20)24-12-14-37(19-21(24)32)30(42)43-31(2,3)4/h6-11,13,15-17,21,24H,5,12,14,18-19H2,1-4H3,(H,35,41)
InChIKeyLDWMTXJTDBNCJV-UHFFFAOYSA-N
XLogP5.26
TPSA111.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
2-methyl-3-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-3,4-dicarboxamide
CID 53469250
4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenylimidazo[1,2-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 51000508
(R)-N-(1-Benzyl-1H-pyrazol-4-yl)-9-methyl-6-oxo-6,7,8,9-tetrahydropyrido[3',2':4,5]pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 53230343
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283192
N-(5-((2-(2,2-Dimethylpyrrolidin-1-yl)ethyl)carbamoyl)-2-fluorophenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283395
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
1-methyl-4-N-[(5-methyl-2-pyridinyl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469620
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
4-N,1-dimethyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-(pyridin-2-ylmethyl)pyrazole-4,5-dicarboxamide
CID 67391935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate (CID 70814962) is tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is CCc1nn(Cc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3F)c2)c2cccc(NC(=O)c3cnc4ccccn34)c12.
What is the InChIKey of tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is LDWMTXJTDBNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-5-22-28-23(35-29(41)26-16-33-27-11-6-7-13-38(26)27)9-8-10-25(28)40(36-22)18-20-15-34-39(17-20)24-12-14-37(19-21(24)32)30(42)43-31(2,3)4/h6-11,13,15-17,21,24H,5,12,14,18-19H2,1-4H3,(H,35,41).
What are the key properties of tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 70814962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).