[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate

C21H21F3N4O4S — CID 87524279

IUPAC[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCNCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H21F3N4O4S/c1-13-12-18-17(8-11-26-19(18)27-13)14-2-4-16(5-3-14)33(30,31)28(15-6-9-25-10-7-15)32-20(29)21(22,23)24/h2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyNSTILUBJYMDCAB-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.30
Rot. Bonds5

About [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate

[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate (PubChem CID 87524279) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
PubChem CID87524279
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate
SMILESCc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCNCC4)cc3)ccnc2[nH]1
InChIInChI=1S/C21H21F3N4O4S/c1-13-12-18-17(8-11-26-19(18)27-13)14-2-4-16(5-3-14)33(30,31)28(15-6-9-25-10-7-15)32-20(29)21(22,23)24/h2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H,26,27)
InChIKeyNSTILUBJYMDCAB-UHFFFAOYSA-N
XLogP3.30
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate (CID 87524279) is [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate is Cc1cc2c(-c3ccc(S(=O)(=O)N(OC(=O)C(F)(F)F)C4CCNCC4)cc3)ccnc2[nH]1.
What is the InChIKey of [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate?
The InChIKey is NSTILUBJYMDCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-13-12-18-17(8-11-26-19(18)27-13)14-2-4-16(5-3-14)33(30,31)28(15-6-9-25-10-7-15)32-20(29)21(22,23)24/h2-5,8,11-12,15,25H,6-7,9-10H2,1H3,(H,26,27).
What are the key properties of [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate?
[[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate has a molecular weight of 482.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonyl-piperidin-4-ylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87524279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).