tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid

C53H56F6N8O5 — CID 160847643

IUPACtert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccnn2C2CC2)cc1F.O=C(O)c1ccc(-c2ccnn2C2CC2)cc1F
InChIInChI=1S/C24H23F3N4O.C16H22F2N2O2.C13H11FN2O2/c25-19-6-2-14(11-21(19)27)17-7-9-28-13-22(17)30-24(32)18-5-1-15(12-20(18)26)23-8-10-29-31(23)16-3-4-16;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;14-11-7-8(1-4-10(11)13(17)18)12-5-6-15-16(12)9-2-3-9/h1-2,5-6,8,10-12,16-17,22,28H,3-4,7,9,13H2,(H,30,32);4-5,8,11,14H,6-7,9,19H2,1-3H3;1,4-7,9H,2-3H2,(H,17,18)/t17-,22+;11-,14+;/m00./s1
InChIKeySIVSMYMZECHRLT-JOVMBJRXSA-N
MW999.07 g/mol
LogP9.92
Rot. Bonds9

About tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid

tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid (PubChem CID 160847643) has the molecular formula C53H56F6N8O5 and a molecular weight of 999.07 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid
PubChem CID160847643
Molecular FormulaC53H56F6N8O5
Molecular Weight999.07 g/mol
Exact Mass998.43
IUPAC Nametert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccnn2C2CC2)cc1F.O=C(O)c1ccc(-c2ccnn2C2CC2)cc1F
InChIInChI=1S/C24H23F3N4O.C16H22F2N2O2.C13H11FN2O2/c25-19-6-2-14(11-21(19)27)17-7-9-28-13-22(17)30-24(32)18-5-1-15(12-20(18)26)23-8-10-29-31(23)16-3-4-16;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;14-11-7-8(1-4-10(11)13(17)18)12-5-6-15-16(12)9-2-3-9/h1-2,5-6,8,10-12,16-17,22,28H,3-4,7,9,13H2,(H,30,32);4-5,8,11,14H,6-7,9,19H2,1-3H3;1,4-7,9H,2-3H2,(H,17,18)/t17-,22+;11-,14+;/m00./s1
InChIKeySIVSMYMZECHRLT-JOVMBJRXSA-N
XLogP9.92
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.07
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[1-(2,4-difluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405080
4-[[4-[1-(2,4-Difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 76524807
4-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoic acid
CID 141743696
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid
CID 143451675
2-amino-N-(2,2,2-trifluoroethyl)acetamide;4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid;4-[4-[5-(1,3-dimethylpyrazol-4-yl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 158148752
tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)-6-(trifluoromethyl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)-6-(trifluoromethyl)benzoic acid
CID 160425650
Methyl 2-(4-aminocyclohexyl)acetate;methyl 2-[4-[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]cyclohexyl]acetate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167614123
Methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-[[[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167691416
N-[(2S)-1-cyclopropyl-1-[2-[[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]piperazin-1-yl]methyl]cyclopropyl]-3-[2-fluoro-4-[(2S,3R)-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-oxopropan-2-yl]-2-(2-fluoroethyl)pyrazole-3-carboxamide
CID 170229230
4-[1-[5-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane
CID 143451674
tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;2,6-difluoro-4-(2-methylpyrazol-3-yl)benzoic acid;N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluoro-4-(2-methylpyrazol-3-yl)benzamide
CID 157168032
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-bromo-1-methylpyrazol-5-yl)-2-fluorobenzoic acid;tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate
CID 157356918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid (CID 160847643) is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccnn2C2CC2)cc1F.O=C(O)c1ccc(-c2ccnn2C2CC2)cc1F.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid?
The InChIKey is SIVSMYMZECHRLT-JOVMBJRXSA-N. The full InChI is InChI=1S/C24H23F3N4O.C16H22F2N2O2.C13H11FN2O2/c25-19-6-2-14(11-21(19)27)17-7-9-28-13-22(17)30-24(32)18-5-1-15(12-20(18)26)23-8-10-29-31(23)16-3-4-16;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;14-11-7-8(1-4-10(11)13(17)18)12-5-6-15-16(12)9-2-3-9/h1-2,5-6,8,10-12,16-17,22,28H,3-4,7,9,13H2,(H,30,32);4-5,8,11,14H,6-7,9,19H2,1-3H3;1,4-7,9H,2-3H2,(H,17,18)/t17-,22+;11-,14+;/m00./s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid?
tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid has a molecular weight of 999.07 g/mol, XLogP of 9.92, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(2-cyclopropylpyrazol-3-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(2-cyclopropylpyrazol-3-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 160847643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).