benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate

C91H84F2N10O8 — CID 157464872

IUPACbenzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C4)n[nH]c2c1.CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)NC4)n[nH]c2c1
InChIInChI=1S/C48H46FN5O5.C43H38FN5O3/c1-5-34-24-43(57-29-32-17-11-7-12-18-32)38(49)25-37(34)35-21-22-36-39(23-35)51-52-44(36)45-50-40-28-54(47(56)59-48(2,3)4)42(46(55)58-30-33-19-13-8-14-20-33)26-41(40)53(45)27-31-15-9-6-10-16-31;1-2-31-21-40(51-26-29-14-8-4-9-15-29)35(44)22-34(31)32-18-19-33-36(20-32)47-48-41(33)42-46-38-24-45-37(43(50)52-27-30-16-10-5-11-17-30)23-39(38)49(42)25-28-12-6-3-7-13-28/h6-25,42H,5,26-30H2,1-4H3,(H,51,52);3-22,37,45H,2,23-27H2,1H3,(H,47,48)/t42-;37-/m00/s1
InChIKeyBUIVSUULYKIBKQ-MWHNVXRHSA-N
MW1483.73 g/mol
LogP18.01
Rot. Bonds22

About benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate

benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate (PubChem CID 157464872) has the molecular formula C91H84F2N10O8 and a molecular weight of 1483.73 g/mol. Its IUPAC name is benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namebenzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate
PubChem CID157464872
Molecular FormulaC91H84F2N10O8
Molecular Weight1483.73 g/mol
Exact Mass1482.64
IUPAC Namebenzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C4)n[nH]c2c1.CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)NC4)n[nH]c2c1
InChIInChI=1S/C48H46FN5O5.C43H38FN5O3/c1-5-34-24-43(57-29-32-17-11-7-12-18-32)38(49)25-37(34)35-21-22-36-39(23-35)51-52-44(36)45-50-40-28-54(47(56)59-48(2,3)4)42(46(55)58-30-33-19-13-8-14-20-33)26-41(40)53(45)27-31-15-9-6-10-16-31;1-2-31-21-40(51-26-29-14-8-4-9-15-29)35(44)22-34(31)32-18-19-33-36(20-32)47-48-41(33)42-46-38-24-45-37(43(50)52-27-30-16-10-5-11-17-30)23-39(38)49(42)25-28-12-6-3-7-13-28/h6-25,42H,5,26-30H2,1-4H3,(H,51,52);3-22,37,45H,2,23-27H2,1H3,(H,47,48)/t42-;37-/m00/s1
InChIKeyBUIVSUULYKIBKQ-MWHNVXRHSA-N
XLogP18.01
TPSA205.63 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.73
LogP ≤ 518.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate with MolForge

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Related Compounds

2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3-pyrrolidin-3-yl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302054
Methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 140909047
tert-butyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-6-formyl-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140909049
methyl 5-benzyl-2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 140909050
2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 140909053
5-O-tert-butyl 6-O-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate
CID 140909056
methyl 2-[6-(2-ethyl-5-fluoro-4-methoxyphenyl)-1-(oxan-2-yl)indazol-3-yl]-5-(1-methylpiperidin-4-yl)-3-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 140909057
5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
CID 142425558
(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 146422494
1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 146422497
1-[(3-tert-butylphenyl)methyl]-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 146422498
(6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 146422503

Frequently Asked Questions

What is the IUPAC name of benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate?
The IUPAC name of benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate (CID 157464872) is benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate.
What is the SMILES notation for benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate?
The canonical SMILES for benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate is CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C4)n[nH]c2c1.CCc1cc(OCc2ccccc2)c(F)cc1-c1ccc2c(-c3nc4c(n3Cc3ccccc3)C[C@@H](C(=O)OCc3ccccc3)NC4)n[nH]c2c1.
What is the InChIKey of benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate?
The InChIKey is BUIVSUULYKIBKQ-MWHNVXRHSA-N. The full InChI is InChI=1S/C48H46FN5O5.C43H38FN5O3/c1-5-34-24-43(57-29-32-17-11-7-12-18-32)38(49)25-37(34)35-21-22-36-39(23-35)51-52-44(36)45-50-40-28-54(47(56)59-48(2,3)4)42(46(55)58-30-33-19-13-8-14-20-33)26-41(40)53(45)27-31-15-9-6-10-16-31;1-2-31-21-40(51-26-29-14-8-4-9-15-29)35(44)22-34(31)32-18-19-33-36(20-32)47-48-41(33)42-46-38-24-45-37(43(50)52-27-30-16-10-5-11-17-30)23-39(38)49(42)25-28-12-6-3-7-13-28/h6-25,42H,5,26-30H2,1-4H3,(H,51,52);3-22,37,45H,2,23-27H2,1H3,(H,47,48)/t42-;37-/m00/s1.
What are the key properties of benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate?
benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate has a molecular weight of 1483.73 g/mol, XLogP of 18.01, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate;6-O-benzyl 5-O-tert-butyl (6S)-1-benzyl-2-[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 157464872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).