N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

C25H27N5O2 — CID 156759606

IUPACN-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C25H27N5O2/c1-6-22(31)28-21-10-18(8-7-16(21)4)23-20-9-17(14-32-15(2)3)11-26-25(20)29-24(23)19-12-27-30(5)13-19/h6-13,15H,1,14H2,2-5H3,(H,26,29)(H,28,31)
InChIKeySDFDIZCVDQOATJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.99
Rot. Bonds7

About N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide

N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (PubChem CID 156759606) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
PubChem CID156759606
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C
InChIInChI=1S/C25H27N5O2/c1-6-22(31)28-21-10-18(8-7-16(21)4)23-20-9-17(14-32-15(2)3)11-26-25(20)29-24(23)19-12-27-30(5)13-19/h6-13,15H,1,14H2,2-5H3,(H,26,29)(H,28,31)
InChIKeySDFDIZCVDQOATJ-UHFFFAOYSA-N
XLogP4.99
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
N-[3-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 145990496
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
ethyl 4-[4-methyl-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599595
ethyl 4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 91928595
ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
ethyl 4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598791
5-(2-methoxyphenyl)-4-(2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 89629904
propyl 4-(2-methyl-2H-indazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630011
N-[3-[5-(3,6-dihydro-2H-pyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2-methylprop-2-enamide
CID 89630053
Ethyl 4-(indolin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630083
ethyl 4-(3-fluoro-2-methylindazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630086

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide (CID 156759606) is N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2c(-c3cnn(C)c3)[nH]c3ncc(COC(C)C)cc23)ccc1C.
What is the InChIKey of N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
The InChIKey is SDFDIZCVDQOATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-6-22(31)28-21-10-18(8-7-16(21)4)23-20-9-17(14-32-15(2)3)11-26-25(20)29-24(23)19-12-27-30(5)13-19/h6-13,15H,1,14H2,2-5H3,(H,26,29)(H,28,31).
What are the key properties of N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide?
N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-(1-methylpyrazol-4-yl)-5-(propan-2-yloxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156759606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).