N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide

C34H33F3N6O2 — CID 169173184

IUPACN-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C)cn2CCC(C)CCc1cn(-c2ccc(C(F)(F)F)cc2)c2ncc(NC(=O)C=C)cc12
InChIInChI=1S/C34H33F3N6O2/c1-5-30(44)40-25-15-28-22(4)19-42(32(28)38-17-25)14-13-21(3)7-8-23-20-43(27-11-9-24(10-12-27)34(35,36)37)33-29(23)16-26(18-39-33)41-31(45)6-2/h5-6,9-12,15-21H,1-2,7-8,13-14H2,3-4H3,(H,40,44)(H,41,45)
InChIKeyTZGASITYHFXNLU-UHFFFAOYSA-N
MW614.67 g/mol
LogP7.61
Rot. Bonds11

About N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide

N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (PubChem CID 169173184) has the molecular formula C34H33F3N6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
PubChem CID169173184
Molecular FormulaC34H33F3N6O2
Molecular Weight614.67 g/mol
Exact Mass614.26
IUPAC NameN-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cnc2c(c1)c(C)cn2CCC(C)CCc1cn(-c2ccc(C(F)(F)F)cc2)c2ncc(NC(=O)C=C)cc12
InChIInChI=1S/C34H33F3N6O2/c1-5-30(44)40-25-15-28-22(4)19-42(32(28)38-17-25)14-13-21(3)7-8-23-20-43(27-11-9-24(10-12-27)34(35,36)37)33-29(23)16-26(18-39-33)41-31(45)6-2/h5-6,9-12,15-21H,1-2,7-8,13-14H2,3-4H3,(H,40,44)(H,41,45)
InChIKeyTZGASITYHFXNLU-UHFFFAOYSA-N
XLogP7.61
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide with MolForge

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Related Compounds

N-[3-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide
CID 169173121
N-[3-[1-(2-methoxyethyl)imidazol-4-yl]-1-[4-(trifluoromethyl)phenyl]indol-5-yl]prop-2-enamide
CID 171514620
N-[3-(cyclohexylmethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260625
N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)prop-2-enamide
CID 139018825
N-[3-(4-acetylphenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260634
N-[1-[4-(trifluoromethyl)phenyl]indazol-6-yl]prop-2-enamide
CID 169173148
N-[3-(4-cyanophenyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide
CID 169260618
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55457131
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916
N-[1-(4,5-dichloro-2-methylphenyl)-3-methylpyrazolo[5,4-b]pyridin-5-yl]prop-2-enamide
CID 169173142
N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide
CID 169173159

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The IUPAC name of N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide (CID 169173184) is N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide.
What is the SMILES notation for N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The canonical SMILES for N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is C=CC(=O)Nc1cnc2c(c1)c(C)cn2CCC(C)CCc1cn(-c2ccc(C(F)(F)F)cc2)c2ncc(NC(=O)C=C)cc12.
What is the InChIKey of N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
The InChIKey is TZGASITYHFXNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O2/c1-5-30(44)40-25-15-28-22(4)19-42(32(28)38-17-25)14-13-21(3)7-8-23-20-43(27-11-9-24(10-12-27)34(35,36)37)33-29(23)16-26(18-39-33)41-31(45)6-2/h5-6,9-12,15-21H,1-2,7-8,13-14H2,3-4H3,(H,40,44)(H,41,45).
What are the key properties of N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide?
N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide has a molecular weight of 614.67 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[3-methyl-5-[5-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]pentyl]pyrrolo[2,3-b]pyridin-5-yl]prop-2-enamide is sourced from PubChem (CID 169173184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).