8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

C25H17Cl3FN7 — CID 140819636

About 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile

8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 140819636) has the molecular formula C25H17Cl3FN7 and a molecular weight of 541.82 g/mol. Its IUPAC name is 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 140819636
• Molecular Formula: C25H17Cl3FN7
• Molecular Weight: 541.82 g/mol
• Exact Mass: 540.07
• IUPAC Name: 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(C1=CNNN1)c1ccccc1
• InChI: InChI=1S/C25H17Cl3FN7/c26-17-6-7-19(22(29)21(17)28)34-23-14(10-30)11-31-25-16(23)8-15(9-18(25)27)33-24(20-12-32-36-35-20)13-4-2-1-3-5-13/h1-9,11-12,24,32-33,35-36H,(H,31,34)/i24D
• InChIKey: INEBQMDWRZOLPH-CORJAIEOSA-N
• XLogP: 6.56
• TPSA: 96.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 140819636) is 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3F)c2c1)(C1=CNNN1)c1ccccc1.

What is the InChIKey of 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is INEBQMDWRZOLPH-CORJAIEOSA-N. The full InChI is InChI=1S/C25H17Cl3FN7/c26-17-6-7-19(22(29)21(17)28)34-23-14(10-30)11-31-25-16(23)8-15(9-18(25)27)33-24(20-12-32-36-35-20)13-4-2-1-3-5-13/h1-9,11-12,24,32-33,35-36H,(H,31,34)/i24D.

What are the key properties of 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile?

8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 541.82 g/mol, XLogP of 6.56, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 140819636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).