(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

C95H78F15N13O5 — CID 157336783

About (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 157336783) has the molecular formula C95H78F15N13O5 and a molecular weight of 1766.72 g/mol. Its IUPAC name is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
• PubChem CID: 157336783
• Molecular Formula: C95H78F15N13O5
• Molecular Weight: 1766.72 g/mol
• Exact Mass: 1765.60
• IUPAC Name: (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(C3CC3)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(N)cc23)c1
• InChI: InChI=1S/C32H27F7N4O.C32H24F6N4O2.C31H27F2N5O2/c1-16(40)25-13-19(6-7-26(25)35)24-3-2-8-41-28(24)20(9-17-10-21(33)14-22(34)11-17)12-23(44)15-43-30(32(38)39)27(18-4-5-18)29(42-43)31(36)37;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-27(24-13-25(24)30(29)44)31(41-42)32(36,37)38;1-35-31(40)20-5-2-4-19(13-20)25-6-3-9-36-30(25)28(12-18-10-22(32)15-23(33)11-18)38-29(39)14-21-17-37-27-8-7-24(34)16-26(21)27/h2-3,6-8,10-11,13-14,18,20,31-32H,1,4-5,9,12,15,40H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,39H2;2-11,13,15-17,28,37H,12,14,34H2,1H3,(H,35,40)(H,38,39)/t20-;18-,24?,25?;28-/m110/s1
• InChIKey: BFXTYGLGHTZVEJ-PWNCFFPSSA-N
• XLogP: 19.72
• TPSA: 277.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1766.72
LogP ≤ 5	19.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?

The IUPAC name of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (CID 157336783) is (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.

What is the SMILES notation for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?

The canonical SMILES for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)C2CC32)Cc2cc(F)cc(F)c2)ccc1F.C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c(C3CC3)c2C(F)F)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(N)cc23)c1.

What is the InChIKey of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?

The InChIKey is BFXTYGLGHTZVEJ-PWNCFFPSSA-N. The full InChI is InChI=1S/C32H27F7N4O.C32H24F6N4O2.C31H27F2N5O2/c1-16(40)25-13-19(6-7-26(25)35)24-3-2-8-41-28(24)20(9-17-10-21(33)14-22(34)11-17)12-23(44)15-43-30(32(38)39)27(18-4-5-18)29(42-43)31(36)37;1-15(39)23-11-17(4-5-26(23)35)22-3-2-6-40-28(22)18(7-16-8-19(33)12-20(34)9-16)10-21(43)14-42-29-27(24-13-25(24)30(29)44)31(41-42)32(36,37)38;1-35-31(40)20-5-2-4-19(13-20)25-6-3-9-36-30(25)28(12-18-10-22(32)15-23(33)11-18)38-29(39)14-21-17-37-27-8-7-24(34)16-26(21)27/h2-3,6-8,10-11,13-14,18,20,31-32H,1,4-5,9,12,15,40H2;2-6,8-9,11-12,18,24-25H,1,7,10,13-14,39H2;2-11,13,15-17,28,37H,12,14,34H2,1H3,(H,35,40)(H,38,39)/t20-;18-,24?,25?;28-/m110/s1.

What are the key properties of (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?

(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 1766.72 g/mol, XLogP of 19.72, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-1-[4-cyclopropyl-3,5-bis(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;7-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one;3-[2-[(1S)-1-[[2-(5-amino-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 157336783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).