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

C49H50Br2F6N8O5 — CID 157356918

About 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

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 (PubChem CID 157356918) has the molecular formula C49H50Br2F6N8O5 and a molecular weight of 1104.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157356918
• Molecular Formula: C49H50Br2F6N8O5
• Molecular Weight: 1104.79 g/mol
• Exact Mass: 1102.22
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cn1ncc(Br)c1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C22H20BrF3N4O.C16H22F2N2O2.C11H8BrFN2O2/c1-30-21(16(23)10-28-30)13-2-4-15(18(25)9-13)22(31)29-20-11-27-7-6-14(20)12-3-5-17(24)19(26)8-12;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-15-10(8(12)5-14-15)6-2-3-7(11(16)17)9(13)4-6/h2-5,8-10,14,20,27H,6-7,11H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-5H,1H3,(H,16,17)/t14-,20+;11-,14+;/m00./s1
• InChIKey: BIERZNJCUWOGCB-SUCNYBCISA-N
• XLogP: 9.85
• TPSA: 169.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.79
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cn1ncc(Br)c1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 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?

The InChIKey is BIERZNJCUWOGCB-SUCNYBCISA-N. The full InChI is InChI=1S/C22H20BrF3N4O.C16H22F2N2O2.C11H8BrFN2O2/c1-30-21(16(23)10-28-30)13-2-4-15(18(25)9-13)22(31)29-20-11-27-7-6-14(20)12-3-5-17(24)19(26)8-12;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-15-10(8(12)5-14-15)6-2-3-7(11(16)17)9(13)4-6/h2-5,8-10,14,20,27H,6-7,11H2,1H3,(H,29,31);4-5,8,11,14H,6-7,9,19H2,1-3H3;2-5H,1H3,(H,16,17)/t14-,20+;11-,14+;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1104.79 g/mol, XLogP of 9.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157356918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).