tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid

C61H62F2N10O13 — CID 159087439

IUPACtert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid
SMILESCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F.O=C(O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C27H24FN5O5.C26H32FN3O6.C8H6N2O2/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16;1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;11-8(12)5-1-2-6-4-9-10-7(6)3-5/h2-11,19-20,29,34H,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,37);7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);1-4H,(H,9,10)(H,11,12)/t19-,20-;17-,18-;/m11./s1
InChIKeyKBPSAUROWBYQCU-DEBHKTBPSA-N
MW1181.22 g/mol
LogP6.55
Rot. Bonds15

About tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid

tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid (PubChem CID 159087439) has the molecular formula C61H62F2N10O13 and a molecular weight of 1181.22 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid
PubChem CID159087439
Molecular FormulaC61H62F2N10O13
Molecular Weight1181.22 g/mol
Exact Mass1180.45
IUPAC Nametert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid
SMILESCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F.O=C(O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C27H24FN5O5.C26H32FN3O6.C8H6N2O2/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16;1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;11-8(12)5-1-2-6-4-9-10-7(6)3-5/h2-11,19-20,29,34H,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,37);7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);1-4H,(H,9,10)(H,11,12)/t19-,20-;17-,18-;/m11./s1
InChIKeyKBPSAUROWBYQCU-DEBHKTBPSA-N
XLogP6.55
TPSA331.61 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.22
LogP ≤ 56.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid with MolForge

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Related Compounds

Nop-46
CID 122483505
1H-Indazole-5-carboxamide, N-((3R,4R)-4-((4-(2-(fluoro-18F)-3-methoxy-6-propoxybenzoyl)benzoyl)amino)-3-pyrrolidinyl)-
CID 86566706
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 91755049
N-[(3S,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 98131396
N-[(3R,4R)-4-[[4-(2-fluoro-3-methoxy-6-propoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 98131398
1-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]-N-(1H-indazol-5-yl)pyrrolidine-2-carboxamide
CID 117617788
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-hydroxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 122512717
N-[(3R,4R)-4-[[4-[2-fluoro-3-methoxy-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512725
(3R,4R)-3-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]-4-(1H-indazole-6-carbonylamino)pyrrolidine-1-carboxylic acid
CID 122512726
N-[(3R,4R)-4-[[4-[2,3-difluoro-6-[2-(2-propoxyethoxy)ethoxy]benzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512730
N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512751
N-[(3R,4R)-4-[[4-[2-fluoro-6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxybenzoyl]benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide
CID 122512759

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid?
The IUPAC name of tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid (CID 159087439) is tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid.
What is the SMILES notation for tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid?
The canonical SMILES for tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid is CCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N)cc1.COc1ccc(O)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4cn[nH]c4c3)cc2)c1F.O=C(O)c1ccc2cn[nH]c2c1.
What is the InChIKey of tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid?
The InChIKey is KBPSAUROWBYQCU-DEBHKTBPSA-N. The full InChI is InChI=1S/C27H24FN5O5.C26H32FN3O6.C8H6N2O2/c1-38-22-9-8-21(34)23(24(22)28)25(35)14-2-4-15(5-3-14)26(36)31-19-12-29-13-20(19)32-27(37)16-6-7-17-11-30-33-18(17)10-16;1-6-35-19-11-12-20(34-5)22(27)21(19)23(31)15-7-9-16(10-8-15)24(32)29-18-14-30(13-17(18)28)25(33)36-26(2,3)4;11-8(12)5-1-2-6-4-9-10-7(6)3-5/h2-11,19-20,29,34H,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,37);7-12,17-18H,6,13-14,28H2,1-5H3,(H,29,32);1-4H,(H,9,10)(H,11,12)/t19-,20-;17-,18-;/m11./s1.
What are the key properties of tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid?
tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid has a molecular weight of 1181.22 g/mol, XLogP of 6.55, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-amino-4-[[4-(6-ethoxy-2-fluoro-3-methoxybenzoyl)benzoyl]amino]pyrrolidine-1-carboxylate;N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-indazole-6-carboxamide;1H-indazole-6-carboxylic acid is sourced from PubChem (CID 159087439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).