tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate

C34H39FN4O6 — CID 140883218

IUPACtert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C34H39FN4O6/c1-34(2,3)45-33(41)39-14-13-25(23(19-39)20-44-24-10-12-29-22(15-24)17-37-38-29)21-9-11-28(35)26(16-21)32(40)36-18-27-30(42-4)7-6-8-31(27)43-5/h6-12,15-17,23,25H,13-14,18-20H2,1-5H3,(H,36,40)(H,37,38)/t23-,25-/m0/s1
InChIKeyNBWDRLFHOFOMLI-ZCYQVOJMSA-N
MW618.71 g/mol
LogP6.07
Rot. Bonds9

About tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate (PubChem CID 140883218) has the molecular formula C34H39FN4O6 and a molecular weight of 618.71 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate
PubChem CID140883218
Molecular FormulaC34H39FN4O6
Molecular Weight618.71 g/mol
Exact Mass618.29
IUPAC Nametert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C34H39FN4O6/c1-34(2,3)45-33(41)39-14-13-25(23(19-39)20-44-24-10-12-29-22(15-24)17-37-38-29)21-9-11-28(35)26(16-21)32(40)36-18-27-30(42-4)7-6-8-31(27)43-5/h6-12,15-17,23,25H,13-14,18-20H2,1-5H3,(H,36,40)(H,37,38)/t23-,25-/m0/s1
InChIKeyNBWDRLFHOFOMLI-ZCYQVOJMSA-N
XLogP6.07
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386223
ethyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 146634682
ethyl (4S)-6-ethyl-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155540941
ethyl (4S)-4-(1H-indazole-7-carbonylamino)-6-methoxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155542366
1-O'-ethyl 6-O-methyl (4S)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1',6-dicarboxylate
CID 155552179
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
CID 131953472
2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide
CID 131953473
ethyl (4R)-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 155560791
4-(2,6-difluorophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385314
3-ethoxy-4-(2-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385334
3-ethoxy-4-(4-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385362
3-ethoxy-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385399

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate (CID 140883218) is tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate is COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2COc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate?
The InChIKey is NBWDRLFHOFOMLI-ZCYQVOJMSA-N. The full InChI is InChI=1S/C34H39FN4O6/c1-34(2,3)45-33(41)39-14-13-25(23(19-39)20-44-24-10-12-29-22(15-24)17-37-38-29)21-9-11-28(35)26(16-21)32(40)36-18-27-30(42-4)7-6-8-31(27)43-5/h6-12,15-17,23,25H,13-14,18-20H2,1-5H3,(H,36,40)(H,37,38)/t23-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate has a molecular weight of 618.71 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluorophenyl]-3-(1H-indazol-5-yloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 140883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).