(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

C23H27N5O3S — CID 55515473

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1nn(C)c2ncc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc12
InChIInChI=1S/C23H27N5O3S/c1-17-21-15-19(16-24-23(21)27(2)26-17)25-22(29)12-9-18-7-10-20(11-8-18)32(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)/b12-9+
InChIKeyMJPFMHGMEYHYDN-FMIVXFBMSA-N
MW453.57 g/mol
LogP3.49
Rot. Bonds5

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (PubChem CID 55515473) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
PubChem CID55515473
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1nn(C)c2ncc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc12
InChIInChI=1S/C23H27N5O3S/c1-17-21-15-19(16-24-23(21)27(2)26-17)25-22(29)12-9-18-7-10-20(11-8-18)32(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)/b12-9+
InChIKeyMJPFMHGMEYHYDN-FMIVXFBMSA-N
XLogP3.49
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
CID 55456862
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 40627773
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 134024963
(E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 18151319
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 18209133
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
(E)-3-(4-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1363250
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43038050
[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 42937467
(2E,4E)-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)hexa-2,4-dienamide
CID 47148686
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (CID 55515473) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is Cc1nn(C)c2ncc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc12.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is MJPFMHGMEYHYDN-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-17-21-15-19(16-24-23(21)27(2)26-17)25-22(29)12-9-18-7-10-20(11-8-18)32(30,31)28-13-5-3-4-6-14-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)/b12-9+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 453.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 55515473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).