N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

C23H22FN5O2 — CID 156759601

IUPACN-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC)cc23)cc(F)c1C
InChIInChI=1S/C23H22FN5O2/c1-5-20(30)27-19-8-14(7-18(24)13(19)3)21-17-9-16(31-6-2)11-25-23(17)28-22(21)15-10-26-29(4)12-15/h5,7-12H,1,6H2,2-4H3,(H,25,28)(H,27,30)
InChIKeyORUCSIZUPDZBEZ-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.60
Rot. Bonds6

About N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 156759601) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
PubChem CID156759601
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC)cc23)cc(F)c1C
InChIInChI=1S/C23H22FN5O2/c1-5-20(30)27-19-8-14(7-18(24)13(19)3)21-17-9-16(31-6-2)11-25-23(17)28-22(21)15-10-26-29(4)12-15/h5,7-12H,1,6H2,2-4H3,(H,25,28)(H,27,30)
InChIKeyORUCSIZUPDZBEZ-UHFFFAOYSA-N
XLogP4.60
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
1-[6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
CID 145979212
N-[5-[4-[(1-benzylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethoxy)phenyl]prop-2-enamide
CID 162655895
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
US10172858, Table 2.63
CID 136088593
4-(1-methylpyrazol-4-yl)-6-(4-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 165390855
US10071079, Example 991
CID 132272823
2-[[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137054927
N-(5-methoxy-2-methyl-1H-indol-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056166
N-(1-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl)-2-(3-cyclopropyl-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yloxy)acetamide
CID 67209282
N-[1-(2-ethylpyrazol-3-yl)ethyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209756
2-[1,4-dimethyl-3-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 69915126

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (CID 156759601) is N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(OCC)cc23)cc(F)c1C.
What is the InChIKey of N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The InChIKey is ORUCSIZUPDZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-5-20(30)27-19-8-14(7-18(24)13(19)3)21-17-9-16(31-6-2)11-25-23(17)28-22(21)15-10-26-29(4)12-15/h5,7-12H,1,6H2,2-4H3,(H,25,28)(H,27,30).
What are the key properties of N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 419.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-ethoxy-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).