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

C24H28N6O3 — CID 118205989

IUPAC6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1
InChIInChI=1S/C24H28N6O3/c1-24(2,32)6-7-26-23(31)19-15-27-21(12-20(19)29-18-4-9-33-10-5-18)30-8-3-17-11-16(13-25)14-28-22(17)30/h3,8,11-12,14-15,18,32H,4-7,9-10H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyMKJWQGQSIXPDIB-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.77
Rot. Bonds7

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

6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 118205989) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID118205989
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1
InChIInChI=1S/C24H28N6O3/c1-24(2,32)6-7-26-23(31)19-15-27-21(12-20(19)29-18-4-9-33-10-5-18)30-8-3-17-11-16(13-25)14-28-22(17)30/h3,8,11-12,14-15,18,32H,4-7,9-10H2,1-2H3,(H,26,31)(H,27,29)
InChIKeyMKJWQGQSIXPDIB-UHFFFAOYSA-N
XLogP2.77
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 118205989) is 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)CCNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1.
What is the InChIKey of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is MKJWQGQSIXPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2,32)6-7-26-23(31)19-15-27-21(12-20(19)29-18-4-9-33-10-5-18)30-8-3-17-11-16(13-25)14-28-22(17)30/h3,8,11-12,14-15,18,32H,4-7,9-10H2,1-2H3,(H,26,31)(H,27,29).
What are the key properties of 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-(3-hydroxy-3-methylbutyl)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 118205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).