but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide

C36H32N6O3 — CID 160695071

IUPACbut-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC#CC(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12
InChIInChI=1S/C18H15N3O.C14H13N3.C4H4O2/c1-3-5-17(22)21-15-7-4-6-13(8-15)14-9-16-12(2)10-19-18(16)20-11-14;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4(5)6/h4,6-11H,1-2H3,(H,19,20)(H,21,22);2-8H,15H2,1H3,(H,16,17);1H3,(H,5,6)
InChIKeyRPWUMPTVPWYQMX-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.71
Rot. Bonds3

About but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide

but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide (PubChem CID 160695071) has the molecular formula C36H32N6O3 and a molecular weight of 596.69 g/mol. Its IUPAC name is but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide.

Molecular Properties

Compound Namebut-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
PubChem CID160695071
Molecular FormulaC36H32N6O3
Molecular Weight596.69 g/mol
Exact Mass596.25
IUPAC Namebut-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC#CC(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12
InChIInChI=1S/C18H15N3O.C14H13N3.C4H4O2/c1-3-5-17(22)21-15-7-4-6-13(8-15)14-9-16-12(2)10-19-18(16)20-11-14;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4(5)6/h4,6-11H,1-2H3,(H,19,20)(H,21,22);2-8H,15H2,1H3,(H,16,17);1H3,(H,5,6)
InChIKeyRPWUMPTVPWYQMX-UHFFFAOYSA-N
XLogP6.71
TPSA149.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide with MolForge

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Related Compounds

3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
N-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]prop-2-enamide
CID 69990516
N-[3-[4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 137639118
N-[3-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]acetamide
CID 11952607
6-(1'-Oxo-ethylamino)-3-(4-pyridyl)-2-(4-fluorophenyl)-7-aza-indole
CID 12968335
N-(3-{4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl}phenyl)acetamide
CID 46888679
N-(Phenyl)-1H-pyrazol-4-yl]-1-(phenylsulfonyl)-1H-pyrrolo-[2,3-b]pyridin-2-yl]phenyl}acetamide
CID 46888680
1-(2-pyrrolidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 50925568
1-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-3-phenylurea
CID 51000778
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-isopropylphenylamino)acetamide
CID 51001089
1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001094

Frequently Asked Questions

What is the IUPAC name of but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?
The IUPAC name of but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide (CID 160695071) is but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide.
What is the SMILES notation for but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?
The canonical SMILES for but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(C)c3c2)c1.CC#CC(=O)O.Cc1c[nH]c2ncc(-c3cccc(N)c3)cc12.
What is the InChIKey of but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?
The InChIKey is RPWUMPTVPWYQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.C14H13N3.C4H4O2/c1-3-5-17(22)21-15-7-4-6-13(8-15)14-9-16-12(2)10-19-18(16)20-11-14;1-9-7-16-14-13(9)6-11(8-17-14)10-3-2-4-12(15)5-10;1-2-3-4(5)6/h4,6-11H,1-2H3,(H,19,20)(H,21,22);2-8H,15H2,1H3,(H,16,17);1H3,(H,5,6).
What are the key properties of but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide?
but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide has a molecular weight of 596.69 g/mol, XLogP of 6.71, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynoic acid;3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;N-[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-ynamide is sourced from PubChem (CID 160695071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).