(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

C22H23FN6O3 — CID 154864157

IUPAC(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)ccc(F)c1N1CCNC1=O
InChIInChI=1S/C22H23FN6O3/c1-12(2)29-20-15(11-25-29)10-14(21(31)27-20)4-7-18(30)26-17-6-5-16(23)19(13(17)3)28-9-8-24-22(28)32/h4-7,10-12H,8-9H2,1-3H3,(H,24,32)(H,26,30)(H,27,31)/b7-4+
InChIKeyJZNNLGSOTPSCLD-QPJJXVBHSA-N
MW438.46 g/mol
LogP2.93
Rot. Bonds5

About (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide

(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (PubChem CID 154864157) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
PubChem CID154864157
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)ccc(F)c1N1CCNC1=O
InChIInChI=1S/C22H23FN6O3/c1-12(2)29-20-15(11-25-29)10-14(21(31)27-20)4-7-18(30)26-17-6-5-16(23)19(13(17)3)28-9-8-24-22(28)32/h4-7,10-12H,8-9H2,1-3H3,(H,24,32)(H,26,30)(H,27,31)/b7-4+
InChIKeyJZNNLGSOTPSCLD-QPJJXVBHSA-N
XLogP2.93
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide (CID 154864157) is (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)ccc(F)c1N1CCNC1=O.
What is the InChIKey of (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
The InChIKey is JZNNLGSOTPSCLD-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-12(2)29-20-15(11-25-29)10-14(21(31)27-20)4-7-18(30)26-17-6-5-16(23)19(13(17)3)28-9-8-24-22(28)32/h4-7,10-12H,8-9H2,1-3H3,(H,24,32)(H,26,30)(H,27,31)/b7-4+.
What are the key properties of (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide?
(E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide has a molecular weight of 438.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-fluoro-2-methyl-3-(2-oxoimidazolidin-1-yl)phenyl]-3-(6-oxo-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide is sourced from PubChem (CID 154864157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).