[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C19H28N6O3S — CID 138998819

IUPAC[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C19H28N6O3S/c1-14(2)25-13-21-22-18(25)15-6-5-9-24(12-15)29(27,28)16-10-17(20-11-16)19(26)23-7-3-4-8-23/h10-11,13-15,20H,3-9,12H2,1-2H3
InChIKeyRRVWHDDORNSBDW-UHFFFAOYSA-N
MW420.54 g/mol
LogP1.99
Rot. Bonds5

About [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 138998819) has the molecular formula C19H28N6O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID138998819
Molecular FormulaC19H28N6O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)n1cnnc1C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C19H28N6O3S/c1-14(2)25-13-21-22-18(25)15-6-5-9-24(12-15)29(27,28)16-10-17(20-11-16)19(26)23-7-3-4-8-23/h10-11,13-15,20H,3-9,12H2,1-2H3
InChIKeyRRVWHDDORNSBDW-UHFFFAOYSA-N
XLogP1.99
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
[(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]-(azepan-1-yl)methanone
CID 97044205
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-ethylpiperidine-3-carboxamide
CID 53079224
(3S)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 97044216
3-bromo-5-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 75400362
(3S)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058387
(3R)-N-cyclopentyl-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 93058388
ethyl 1-(4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carbonyl)piperidine-3-carboxylate
CID 22552057
1-[(2-propan-2-yl-1H-imidazol-5-yl)sulfonyl]-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 138998814
N-(4-methylphenyl)-1-[[5-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-3-carboxamide
CID 53028694
(2,5-difluorophenyl)-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97019126

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 138998819) is [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is CC(C)n1cnnc1C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C1.
What is the InChIKey of [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RRVWHDDORNSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S/c1-14(2)25-13-21-22-18(25)15-6-5-9-24(12-15)29(27,28)16-10-17(20-11-16)19(26)23-7-3-4-8-23/h10-11,13-15,20H,3-9,12H2,1-2H3.
What are the key properties of [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 420.54 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 138998819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).