3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one

C23H25N5O3S — CID 71554924

IUPAC3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCCC(CNS(=O)(=O)NCc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C23H25N5O3S/c29-22(9-8-18-5-2-1-3-6-18)28-14-4-7-19(17-28)15-26-32(30,31)27-16-20-10-12-24-23-21(20)11-13-25-23/h1-3,5-6,10-13,19,26-27H,4,7,14-17H2,(H,24,25)
InChIKeyGMQFJVNYHTUTLR-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.78
Rot. Bonds6

About 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one

3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 71554924) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one
PubChem CID71554924
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCCC(CNS(=O)(=O)NCc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C23H25N5O3S/c29-22(9-8-18-5-2-1-3-6-18)28-14-4-7-19(17-28)15-26-32(30,31)27-16-20-10-12-24-23-21(20)11-13-25-23/h1-3,5-6,10-13,19,26-27H,4,7,14-17H2,(H,24,25)
InChIKeyGMQFJVNYHTUTLR-UHFFFAOYSA-N
XLogP1.78
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one (CID 71554924) is 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCCC(CNS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.
What is the InChIKey of 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one?
The InChIKey is GMQFJVNYHTUTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c29-22(9-8-18-5-2-1-3-6-18)28-14-4-7-19(17-28)15-26-32(30,31)27-16-20-10-12-24-23-21(20)11-13-25-23/h1-3,5-6,10-13,19,26-27H,4,7,14-17H2,(H,24,25).
What are the key properties of 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one?
3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 451.55 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 71554924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).