6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide

C22H25N7O4S — CID 118206725

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1
InChIInChI=1S/C22H25N7O4S/c1-34(31,32)27-6-5-24-22(30)18-14-25-20(11-19(18)28-17-3-8-33-9-4-17)29-7-2-16-10-15(12-23)13-26-21(16)29/h2,7,10-11,13-14,17,27H,3-6,8-9H2,1H3,(H,24,30)(H,25,28)
InChIKeyDVUSWHVFVDTUEL-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.16
Rot. Bonds8

About 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 118206725) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID118206725
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCS(=O)(=O)NCCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1
InChIInChI=1S/C22H25N7O4S/c1-34(31,32)27-6-5-24-22(30)18-14-25-20(11-19(18)28-17-3-8-33-9-4-17)29-7-2-16-10-15(12-23)13-26-21(16)29/h2,7,10-11,13-14,17,27H,3-6,8-9H2,1H3,(H,24,30)(H,25,28)
InChIKeyDVUSWHVFVDTUEL-UHFFFAOYSA-N
XLogP1.16
TPSA151.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 118206725) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is CS(=O)(=O)NCCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is DVUSWHVFVDTUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-34(31,32)27-6-5-24-22(30)18-14-25-20(11-19(18)28-17-3-8-33-9-4-17)29-7-2-16-10-15(12-23)13-26-21(16)29/h2,7,10-11,13-14,17,27H,3-6,8-9H2,1H3,(H,24,30)(H,25,28).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[2-(methanesulfonamido)ethyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118206725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).