1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide

C37H44N8O5S2 — CID 158034447

IUPAC1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide
SMILESO=C(C#Cc1ccccc1)N1CCCC(CS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=S(=O)(CC1CCCNC1)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C23H24N4O3S.C14H20N4O2S/c28-22(9-8-18-5-2-1-3-6-18)27-14-4-7-19(16-27)17-31(29,30)26-15-20-10-12-24-23-21(20)11-13-25-23;19-21(20,10-11-2-1-5-15-8-11)18-9-12-3-6-16-14-13(12)4-7-17-14/h1-3,5-6,10-13,19,26H,4,7,14-17H2,(H,24,25);3-4,6-7,11,15,18H,1-2,5,8-10H2,(H,16,17)
InChIKeyFHOOJBKKDOXGJZ-UHFFFAOYSA-N
MW744.94 g/mol
LogP3.25
Rot. Bonds10

About 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide

1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide (PubChem CID 158034447) has the molecular formula C37H44N8O5S2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide
PubChem CID158034447
Molecular FormulaC37H44N8O5S2
Molecular Weight744.94 g/mol
Exact Mass744.29
IUPAC Name1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide
SMILESO=C(C#Cc1ccccc1)N1CCCC(CS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=S(=O)(CC1CCCNC1)NCc1ccnc2[nH]ccc12
InChIInChI=1S/C23H24N4O3S.C14H20N4O2S/c28-22(9-8-18-5-2-1-3-6-18)27-14-4-7-19(16-27)17-31(29,30)26-15-20-10-12-24-23-21(20)11-13-25-23;19-21(20,10-11-2-1-5-15-8-11)18-9-12-3-6-16-14-13(12)4-7-17-14/h1-3,5-6,10-13,19,26H,4,7,14-17H2,(H,24,25);3-4,6-7,11,15,18H,1-2,5,8-10H2,(H,16,17)
InChIKeyFHOOJBKKDOXGJZ-UHFFFAOYSA-N
XLogP3.25
TPSA182.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.94
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11524968, Example 445
CID 138560678
US11524968, Example 580
CID 138560788
US11524968, Example 18
CID 138560826
US11524968, Example 249
CID 138560866
US11524968, Example 148
CID 138561591
3-(1-cyclobutylsulfonylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine;1-isocyanato-1-(trifluoromethyl)cyclopropane;3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonyl-N-[1-(trifluoromethyl)cyclopropyl]azetidine-1-carboxamide
CID 157678341
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 67078118
3-(cyclohexen-1-yl)-1-[(1,1-dioxothian-4-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[4,5-b]pyridin-2-one
CID 67078439
[1-[[4-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)cyclohexyl]methylsulfonyl]piperidin-3-yl]methanesulfonamide
CID 68326997
9-[4-[[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-3H-pyrrolo[2,3-c][2,7]naphthyridine
CID 68327183
13-(1-Benzylsulfonylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 71264195
3-phenyl-1-[3-[(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)methyl]piperidin-1-yl]prop-2-yn-1-one
CID 71554924

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide (CID 158034447) is 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide is O=C(C#Cc1ccccc1)N1CCCC(CS(=O)(=O)NCc2ccnc3[nH]ccc23)C1.O=S(=O)(CC1CCCNC1)NCc1ccnc2[nH]ccc12.
What is the InChIKey of 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide?
The InChIKey is FHOOJBKKDOXGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S.C14H20N4O2S/c28-22(9-8-18-5-2-1-3-6-18)27-14-4-7-19(16-27)17-31(29,30)26-15-20-10-12-24-23-21(20)11-13-25-23;19-21(20,10-11-2-1-5-15-8-11)18-9-12-3-6-16-14-13(12)4-7-17-14/h1-3,5-6,10-13,19,26H,4,7,14-17H2,(H,24,25);3-4,6-7,11,15,18H,1-2,5,8-10H2,(H,16,17).
What are the key properties of 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide?
1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide has a molecular weight of 744.94 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide;1-piperidin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 158034447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).