5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)

C74H54ClF9N16O3 — CID 159886238

About 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)

5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one) (PubChem CID 159886238) has the molecular formula C74H54ClF9N16O3 and a molecular weight of 1421.79 g/mol. Its IUPAC name is 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one).

Molecular Properties

• Compound Name: 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)
• PubChem CID: 159886238
• Molecular Formula: C74H54ClF9N16O3
• Molecular Weight: 1421.79 g/mol
• Exact Mass: 1420.41
• IUPAC Name: 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)
• SMILES: FC(F)(F)c1cnc(Cl)cc1Nc1ccccc1-c1ncccn1.Nc1ccc2c(c1)CC(=O)N2.O=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1.O=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1
• InChI: InChI=1S/2C25H18F3N5O.C16H10ClF3N4.C8H8N2O/c2*26-25(27,28)20-14-31-23(32-17-7-6-15-11-18(34)12-16(15)10-17)13-22(20)33-21-5-2-1-4-19(21)24-29-8-3-9-30-24;17-14-8-13(11(9-23-14)16(18,19)20)24-12-5-2-1-4-10(12)15-21-6-3-7-22-15;9-6-1-2-7-5(3-6)4-8(11)10-7/h2*1-10,13-14H,11-12H2,(H2,31,32,33);1-9H,(H,23,24);1-3H,4,9H2,(H,10,11)
• InChIKey: NUEDVVRVNDLEFI-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 265.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.79
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)?

The IUPAC name of 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one) (CID 159886238) is 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one).

What is the SMILES notation for 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)?

The canonical SMILES for 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one) is FC(F)(F)c1cnc(Cl)cc1Nc1ccccc1-c1ncccn1.Nc1ccc2c(c1)CC(=O)N2.O=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1.O=C1Cc2ccc(Nc3cc(Nc4ccccc4-c4ncccn4)c(C(F)(F)F)cn3)cc2C1.

What is the InChIKey of 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)?

The InChIKey is NUEDVVRVNDLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H18F3N5O.C16H10ClF3N4.C8H8N2O/c2*26-25(27,28)20-14-31-23(32-17-7-6-15-11-18(34)12-16(15)10-17)13-22(20)33-21-5-2-1-4-19(21)24-29-8-3-9-30-24;17-14-8-13(11(9-23-14)16(18,19)20)24-12-5-2-1-4-10(12)15-21-6-3-7-22-15;9-6-1-2-7-5(3-6)4-8(11)10-7/h2*1-10,13-14H,11-12H2,(H2,31,32,33);1-9H,(H,23,24);1-3H,4,9H2,(H,10,11).

What are the key properties of 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one)?

5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one) has a molecular weight of 1421.79 g/mol, XLogP of 17.14, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1,3-dihydroindol-2-one;2-chloro-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-4-amine;bis(5-[[4-(2-pyrimidin-2-ylanilino)-5-(trifluoromethyl)-2-pyridinyl]amino]-1,3-dihydroinden-2-one) is sourced from PubChem (CID 159886238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).