N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide

C28H27ClN6O4S — CID 87191482

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C28H27ClN6O4S/c29-24-14-17(23-16-31-26-20(23)6-3-11-30-26)15-25(33-24)32-18-7-9-19(10-8-18)34-40(38,39)13-12-35-27(36)21-4-1-2-5-22(21)28(35)37/h1-6,11,14-16,18-19,34H,7-10,12-13H2,(H,30,31)(H,32,33)
InChIKeyDXJASNAABZINNC-UHFFFAOYSA-N
MW579.08 g/mol
LogP4.22
Rot. Bonds8

About N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (PubChem CID 87191482) has the molecular formula C28H27ClN6O4S and a molecular weight of 579.08 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
PubChem CID87191482
Molecular FormulaC28H27ClN6O4S
Molecular Weight579.08 g/mol
Exact Mass578.15
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1
InChIInChI=1S/C28H27ClN6O4S/c29-24-14-17(23-16-31-26-20(23)6-3-11-30-26)15-25(33-24)32-18-7-9-19(10-8-18)34-40(38,39)13-12-35-27(36)21-4-1-2-5-22(21)28(35)37/h1-6,11,14-16,18-19,34H,7-10,12-13H2,(H,30,31)(H,32,33)
InChIKeyDXJASNAABZINNC-UHFFFAOYSA-N
XLogP4.22
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.08
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (CID 87191482) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The InChIKey is DXJASNAABZINNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O4S/c29-24-14-17(23-16-31-26-20(23)6-3-11-30-26)15-25(33-24)32-18-7-9-19(10-8-18)34-40(38,39)13-12-35-27(36)21-4-1-2-5-22(21)28(35)37/h1-6,11,14-16,18-19,34H,7-10,12-13H2,(H,30,31)(H,32,33).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide has a molecular weight of 579.08 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is sourced from PubChem (CID 87191482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).