6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline

C22H21F2N5 — CID 155536704

IUPAC6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
SMILESCn1ncc2ccc(N3CCN(c4cncc5ccc(C(F)F)cc45)CC3)cc21
InChIInChI=1S/C22H21F2N5/c1-27-20-11-18(5-4-17(20)13-26-27)28-6-8-29(9-7-28)21-14-25-12-16-3-2-15(22(23)24)10-19(16)21/h2-5,10-14,22H,6-9H2,1H3
InChIKeyFDXSSFHOOFELGS-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.39
Rot. Bonds3

About 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline

6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline (PubChem CID 155536704) has the molecular formula C22H21F2N5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
PubChem CID155536704
Molecular FormulaC22H21F2N5
Molecular Weight393.44 g/mol
Exact Mass393.18
IUPAC Name6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
SMILESCn1ncc2ccc(N3CCN(c4cncc5ccc(C(F)F)cc45)CC3)cc21
InChIInChI=1S/C22H21F2N5/c1-27-20-11-18(5-4-17(20)13-26-27)28-6-8-29(9-7-28)21-14-25-12-16-3-2-15(22(23)24)10-19(16)21/h2-5,10-14,22H,6-9H2,1H3
InChIKeyFDXSSFHOOFELGS-UHFFFAOYSA-N
XLogP4.39
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The IUPAC name of 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline (CID 155536704) is 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline.
What is the SMILES notation for 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The canonical SMILES for 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline is Cn1ncc2ccc(N3CCN(c4cncc5ccc(C(F)F)cc45)CC3)cc21.
What is the InChIKey of 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
The InChIKey is FDXSSFHOOFELGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5/c1-27-20-11-18(5-4-17(20)13-26-27)28-6-8-29(9-7-28)21-14-25-12-16-3-2-15(22(23)24)10-19(16)21/h2-5,10-14,22H,6-9H2,1H3.
What are the key properties of 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline?
6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline has a molecular weight of 393.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline is sourced from PubChem (CID 155536704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).