N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

C28H33FN6O2 — CID 156759572

IUPACN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(OCC(C)C)cc23)cc(F)c1C
InChIInChI=1S/C28H33FN6O2/c1-7-25(36)32-24-11-19(10-23(29)18(24)4)26-22-12-21(37-16-17(2)3)14-30-28(22)33-27(26)20-13-31-35(15-20)9-8-34(5)6/h7,10-15,17H,1,8-9,16H2,2-6H3,(H,30,33)(H,32,36)
InChIKeyHHFFUKYTYFSZSK-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.26
Rot. Bonds10

About N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide

N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (PubChem CID 156759572) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
PubChem CID156759572
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC NameN-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(OCC(C)C)cc23)cc(F)c1C
InChIInChI=1S/C28H33FN6O2/c1-7-25(36)32-24-11-19(10-23(29)18(24)4)26-22-12-21(37-16-17(2)3)14-30-28(22)33-27(26)20-13-31-35(15-20)9-8-34(5)6/h7,10-15,17H,1,8-9,16H2,2-6H3,(H,30,33)(H,32,36)
InChIKeyHHFFUKYTYFSZSK-UHFFFAOYSA-N
XLogP5.26
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide with MolForge

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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
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
US10071079, Example 330
CID 132272191
US10071079, Example 864
CID 132272696
US10071079, Example 865
CID 132272698
US10071079, Example 868
CID 132272700
US10071079, Example 872
CID 132272706
US10071079, Example 875
CID 132272708
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-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
US10544143, Example 577
CID 138686612

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide (CID 156759572) is N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(CCN(C)C)c3)[nH]c3ncc(OCC(C)C)cc23)cc(F)c1C.
What is the InChIKey of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
The InChIKey is HHFFUKYTYFSZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-7-25(36)32-24-11-19(10-23(29)18(24)4)26-22-12-21(37-16-17(2)3)14-30-28(22)33-27(26)20-13-31-35(15-20)9-8-34(5)6/h7,10-15,17H,1,8-9,16H2,2-6H3,(H,30,33)(H,32,36).
What are the key properties of N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide?
N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide has a molecular weight of 504.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-5-(2-methylpropoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 156759572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).