3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C94H87BBr3F22N15O8 — CID 159010010

About 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159010010) has the molecular formula C94H87BBr3F22N15O8 and a molecular weight of 2223.31 g/mol. Its IUPAC name is 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 159010010
• Molecular Formula: C94H87BBr3F22N15O8
• Molecular Weight: 2223.31 g/mol
• Exact Mass: 2219.42
• IUPAC Name: 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)OC(=O)CBr.CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.FC(F)c1cc(C(F)F)[nH]n1.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)cc1C(F)F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)Cn1nc(C(F)F)cc1C(F)F.O=C(O)Cn1nc(C(F)F)cc1C(F)F
• InChI: InChI=1S/C29H22F6N4O.C21H16BrF6N3O.C13H17BN2O2.C13H11BrF2N2.C7H6F4N2O2.C6H11BrO2.C5H4F4N2/c30-20-8-16(9-21(31)12-20)7-18(11-22(40)15-39-26(29(34)35)13-25(38-39)28(32)33)27-23(4-2-6-36-27)19-10-17-3-1-5-24(17)37-14-19;22-16-2-1-3-29-19(16)12(4-11-5-13(23)8-14(24)6-11)7-15(32)10-31-18(21(27)28)9-17(30-31)20(25)26;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;14-11-2-1-3-18-13(11)12(17)6-8-4-9(15)7-10(16)5-8;8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15;1-6(2,3)9-5(8)4-7;6-4(7)2-1-3(5(8)9)11-10-2/h1-4,6,8-10,12-14,18,28-29H,5,7,11,15H2;1-3,5-6,8-9,12,20-21H,4,7,10H2;5-8H,1-4H3,(H,15,16);1-5,7,12H,6,17H2;1,6-7H,2H2,(H,14,15);4H2,1-3H3;1,4-5H,(H,10,11)/t18-;12-;;12-;;;/m11.0.../s1
• InChIKey: JSJCQZDIYSXEFE-SLOHSYSWSA-N
• XLogP: 24.31
• TPSA: 304.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2223.31
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 159010010) is 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)CBr.CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.FC(F)c1cc(C(F)F)[nH]n1.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)C=CC2)Cn1nc(C(F)F)cc1C(F)F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br)Cn1nc(C(F)F)cc1C(F)F.O=C(O)Cn1nc(C(F)F)cc1C(F)F.

What is the InChIKey of 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is JSJCQZDIYSXEFE-SLOHSYSWSA-N. The full InChI is InChI=1S/C29H22F6N4O.C21H16BrF6N3O.C13H17BN2O2.C13H11BrF2N2.C7H6F4N2O2.C6H11BrO2.C5H4F4N2/c30-20-8-16(9-21(31)12-20)7-18(11-22(40)15-39-26(29(34)35)13-25(38-39)28(32)33)27-23(4-2-6-36-27)19-10-17-3-1-5-24(17)37-14-19;22-16-2-1-3-29-19(16)12(4-11-5-13(23)8-14(24)6-11)7-15(32)10-31-18(21(27)28)9-17(30-31)20(25)26;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;14-11-2-1-3-18-13(11)12(17)6-8-4-9(15)7-10(16)5-8;8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15;1-6(2,3)9-5(8)4-7;6-4(7)2-1-3(5(8)9)11-10-2/h1-4,6,8-10,12-14,18,28-29H,5,7,11,15H2;1-3,5-6,8-9,12,20-21H,4,7,10H2;5-8H,1-4H3,(H,15,16);1-5,7,12H,6,17H2;1,6-7H,2H2,(H,14,15);4H2,1-3H3;1,4-5H,(H,10,11)/t18-;12-;;12-;;;/m11.0.../s1.

What are the key properties of 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2223.31 g/mol, XLogP of 24.31, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(difluoromethyl)-1H-pyrazole;2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetic acid;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-(3-bromo-2-pyridinyl)-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3,5-bis(difluoromethyl)pyrazol-1-yl]-4-[3-(7H-cyclopenta[b]pyridin-3-yl)-2-pyridinyl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;tert-butyl 2-bromoacetate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159010010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).