N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide

C22H24N4O3S — CID 90419556

IUPACN,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)c1
InChIInChI=1S/C22H24N4O3S/c1-25(2)22(27)17-6-4-5-16(13-17)18-7-10-23-21-19(18)14-20(24-21)15-8-11-26(12-9-15)30(3,28)29/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,23,24)
InChIKeyBBXHWPJIEAKUMV-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.98
Rot. Bonds4

About N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide

N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide (PubChem CID 90419556) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
PubChem CID90419556
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)c1
InChIInChI=1S/C22H24N4O3S/c1-25(2)22(27)17-6-4-5-16(13-17)18-7-10-23-21-19(18)14-20(24-21)15-8-11-26(12-9-15)30(3,28)29/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,23,24)
InChIKeyBBXHWPJIEAKUMV-UHFFFAOYSA-N
XLogP2.98
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide (CID 90419556) is N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide is CN(C)C(=O)c1cccc(-c2ccnc3[nH]c(C4=CCN(S(C)(=O)=O)CC4)cc23)c1.
What is the InChIKey of N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The InChIKey is BBXHWPJIEAKUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-25(2)22(27)17-6-4-5-16(13-17)18-7-10-23-21-19(18)14-20(24-21)15-8-11-26(12-9-15)30(3,28)29/h4-8,10,13-14H,9,11-12H2,1-3H3,(H,23,24).
What are the key properties of N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 90419556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).