6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H34N6O4S — CID 121252634

IUPAC6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)CC1
InChIInChI=1S/C25H34N6O4S/c1-16-14-25(3,4)31(15-16)23-19(24(33)29-36(34,35)22-7-5-6-21(26)28-22)8-9-20(27-23)18-10-12-30(13-11-18)17(2)32/h5-9,16,18H,10-15H2,1-4H3,(H2,26,28)(H,29,33)/t16-/m0/s1
InChIKeyHGVIFVDYDMAFPR-INIZCTEOSA-N
MW514.65 g/mol
LogP2.53
Rot. Bonds5

About 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121252634) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121252634
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)CC1
InChIInChI=1S/C25H34N6O4S/c1-16-14-25(3,4)31(15-16)23-19(24(33)29-36(34,35)22-7-5-6-21(26)28-22)8-9-20(27-23)18-10-12-30(13-11-18)17(2)32/h5-9,16,18H,10-15H2,1-4H3,(H2,26,28)(H,29,33)/t16-/m0/s1
InChIKeyHGVIFVDYDMAFPR-INIZCTEOSA-N
XLogP2.53
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121252634) is 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(=O)N1CCC(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3C[C@@H](C)CC3(C)C)n2)CC1.
What is the InChIKey of 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is HGVIFVDYDMAFPR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-16-14-25(3,4)31(15-16)23-19(24(33)29-36(34,35)22-7-5-6-21(26)28-22)8-9-20(27-23)18-10-12-30(13-11-18)17(2)32/h5-9,16,18H,10-15H2,1-4H3,(H2,26,28)(H,29,33)/t16-/m0/s1.
What are the key properties of 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylpiperidin-4-yl)-N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121252634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).