4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline

C27H21F2N9 — CID 134362659

IUPAC4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline
SMILESFc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F
InChIInChI=1S/C27H21F2N9/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H,32,34,36)
InChIKeyDLZHEOKRJXKVFP-UHFFFAOYSA-N
MW509.52 g/mol
LogP4.11
Rot. Bonds4

About 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline

4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline (PubChem CID 134362659) has the molecular formula C27H21F2N9 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline
PubChem CID134362659
Molecular FormulaC27H21F2N9
Molecular Weight509.52 g/mol
Exact Mass509.19
IUPAC Name4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline
SMILESFc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F
InChIInChI=1S/C27H21F2N9/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H,32,34,36)
InChIKeyDLZHEOKRJXKVFP-UHFFFAOYSA-N
XLogP4.11
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline?
The IUPAC name of 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline (CID 134362659) is 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline.
What is the SMILES notation for 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline?
The canonical SMILES for 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline is Fc1nccc(-c2cc(-c3ncn[nH]3)c3ncn(-c4cc(N5CCNCC5)nc5ccccc45)c3c2)c1F.
What is the InChIKey of 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline?
The InChIKey is DLZHEOKRJXKVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9/c28-24-17(5-6-31-26(24)29)16-11-19(27-32-14-34-36-27)25-22(12-16)38(15-33-25)21-13-23(37-9-7-30-8-10-37)35-20-4-2-1-3-18(20)21/h1-6,11-15,30H,7-10H2,(H,32,34,36).
What are the key properties of 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline?
4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline has a molecular weight of 509.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,3-difluoro-4-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]-2-piperazin-1-ylquinoline is sourced from PubChem (CID 134362659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).