(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide

C22H28N6O3S — CID 175263225

IUPAC(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccncc21
InChIInChI=1S/C22H28N6O3S/c1-4-5-11-23-12-6-15-32(30,31)26-21(29)8-7-19-17(2)25-27(3)22(19)28-14-10-18-9-13-24-16-20(18)28/h6-10,12-14,16,23H,4-5,11,15H2,1-3H3,(H,26,29)/b8-7+,12-6?
InChIKeyCGMFOBQSLITHGF-BDQMHJOPSA-N
MW456.57 g/mol
LogP2.43
Rot. Bonds10

About (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 175263225) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
PubChem CID175263225
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccncc21
InChIInChI=1S/C22H28N6O3S/c1-4-5-11-23-12-6-15-32(30,31)26-21(29)8-7-19-17(2)25-27(3)22(19)28-14-10-18-9-13-24-16-20(18)28/h6-10,12-14,16,23H,4-5,11,15H2,1-3H3,(H,26,29)/b8-7+,12-6?
InChIKeyCGMFOBQSLITHGF-BDQMHJOPSA-N
XLogP2.43
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide (CID 175263225) is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide is CCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccncc21.
What is the InChIKey of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CGMFOBQSLITHGF-BDQMHJOPSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-4-5-11-23-12-6-15-32(30,31)26-21(29)8-7-19-17(2)25-27(3)22(19)28-14-10-18-9-13-24-16-20(18)28/h6-10,12-14,16,23H,4-5,11,15H2,1-3H3,(H,26,29)/b8-7+,12-6?.
What are the key properties of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 456.57 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 175263225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).