[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

C24H29FN6O3S — CID 166110374

IUPAC[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C24H29FN6O3S/c1-16-23(17(2)28(3)27-16)35(33,34)31-9-7-18(15-31)24(32)30-12-10-29(11-13-30)22-6-8-26-21-14-19(25)4-5-20(21)22/h4-6,8,14,18H,7,9-13,15H2,1-3H3
InChIKeyUQKUOIXLLTYUAK-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.08
Rot. Bonds4

About [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 166110374) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID166110374
Molecular FormulaC24H29FN6O3S
Molecular Weight500.60 g/mol
Exact Mass500.20
IUPAC Name[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C24H29FN6O3S/c1-16-23(17(2)28(3)27-16)35(33,34)31-9-7-18(15-31)24(32)30-12-10-29(11-13-30)22-6-8-26-21-14-19(25)4-5-20(21)22/h4-6,8,14,18H,7,9-13,15H2,1-3H3
InChIKeyUQKUOIXLLTYUAK-UHFFFAOYSA-N
XLogP2.08
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (CID 166110374) is [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.
What is the InChIKey of [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is UQKUOIXLLTYUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-16-23(17(2)28(3)27-16)35(33,34)31-9-7-18(15-31)24(32)30-12-10-29(11-13-30)22-6-8-26-21-14-19(25)4-5-20(21)22/h4-6,8,14,18H,7,9-13,15H2,1-3H3.
What are the key properties of [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
[4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 500.60 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-fluoroquinolin-4-yl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 166110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).