N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide

C126H116F16N19O7+ — CID 158178648

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide (PubChem CID 158178648) has the molecular formula C126H116F16N19O7+ and a molecular weight of 2312.41 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide
• PubChem CID: 158178648
• Molecular Formula: C126H116F16N19O7+
• Molecular Weight: 2312.41 g/mol
• Exact Mass: 2310.90
• IUPAC Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2[nH]c(OCC)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NCCn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F
• InChI: InChI=1S/C32H32F3N5O2.2C32H29F3N4O2.C30H25F7N6O/c1-3-42-32-25-7-4-5-9-29(25)40(39-32)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;2*1-36-31(40)25-17-21(9-10-26(25)35)24-8-5-13-37-30(24)29(16-19-14-22(33)18-23(34)15-19)39-32(41)28-12-11-27(38-28)20-6-3-2-4-7-20;1-38-29(44)19-9-15(2-3-22(19)33)20-12-39-13-41-25(20)23(8-14-6-16(31)10-17(32)7-14)40-4-5-43-27-24(26(42-43)28(34)35)18-11-21(18)30(27,36)37/h6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);2*2-10,13-15,17-18,27-29,38H,11-12,16H2,1H3,(H,36,40)(H,39,41);2-3,6-7,9-10,12-13,18,21,23,28,40H,4-5,8,11H2,1H3,(H,38,44)/p+1/t28-;27-,28+,29+;27-,28+,29-;18?,21?,23-/m0100/s1
• InChIKey: OHASTOQOEVZEKQ-HUXYHWELSA-O
• XLogP: 21.76
• TPSA: 347.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.41
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide (CID 158178648) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[n+]2[nH]c(OCC)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)ccc1F.CNC(=O)c1cc(-c2cncnc2[C@H](Cc2cc(F)cc(F)c2)NCCn2nc(C(F)F)c3c2C(F)(F)C2CC32)ccc1F.

What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide?

The InChIKey is OHASTOQOEVZEKQ-HUXYHWELSA-O. The full InChI is InChI=1S/C32H32F3N5O2.2C32H29F3N4O2.C30H25F7N6O/c1-3-42-32-25-7-4-5-9-29(25)40(39-32)18-30(41)38-28(15-20-13-22(33)17-23(34)14-20)31-24(8-6-12-37-31)21-10-11-27(35)26(16-21)19(2)36;2*1-36-31(40)25-17-21(9-10-26(25)35)24-8-5-13-37-30(24)29(16-19-14-22(33)18-23(34)15-19)39-32(41)28-12-11-27(38-28)20-6-3-2-4-7-20;1-38-29(44)19-9-15(2-3-22(19)33)20-12-39-13-41-25(20)23(8-14-6-16(31)10-17(32)7-14)40-4-5-43-27-24(26(42-43)28(34)35)18-11-21(18)30(27,36)37/h6,8,10-14,16-17,28H,2-5,7,9,15,18,36H2,1H3,(H,38,41);2*2-10,13-15,17-18,27-29,38H,11-12,16H2,1H3,(H,36,40)(H,39,41);2-3,6-7,9-10,12-13,18,21,23,28,40H,4-5,8,11H2,1H3,(H,38,44)/p+1/t28-;27-,28+,29+;27-,28+,29-;18?,21?,23-/m0100/s1.

What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide?

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 2312.41 g/mol, XLogP of 21.76, 36 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(3-ethoxy-4,5,6,7-tetrahydro-2H-indazol-1-ium-1-yl)acetamide;5-[4-[(1S)-1-[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethylamino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluoro-N-methylbenzamide;(2R,5S)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide;(2S,5R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).