[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

C19H20FN5O3S — CID 90592247

IUPAC[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c[nH]2)CC1
InChIInChI=1S/C19H20FN5O3S/c1-24-12-22-23-19(24)29(27,28)16-6-8-25(9-7-16)18(26)17-10-14(11-21-17)13-2-4-15(20)5-3-13/h2-5,10-12,16,21H,6-9H2,1H3
InChIKeyCUWCTDQEAYJNSY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.03
Rot. Bonds4

About [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone

[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (PubChem CID 90592247) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
PubChem CID90592247
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c[nH]2)CC1
InChIInChI=1S/C19H20FN5O3S/c1-24-12-22-23-19(24)29(27,28)16-6-8-25(9-7-16)18(26)17-10-14(11-21-17)13-2-4-15(20)5-3-13/h2-5,10-12,16,21H,6-9H2,1H3
InChIKeyCUWCTDQEAYJNSY-UHFFFAOYSA-N
XLogP2.03
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone (CID 90592247) is [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cc(-c3ccc(F)cc3)c[nH]2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
The InChIKey is CUWCTDQEAYJNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-24-12-22-23-19(24)29(27,28)16-6-8-25(9-7-16)18(26)17-10-14(11-21-17)13-2-4-15(20)5-3-13/h2-5,10-12,16,21H,6-9H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone?
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone has a molecular weight of 417.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1H-pyrrol-2-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]methanone is sourced from PubChem (CID 90592247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).