(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile

C21H16F3N5 — CID 144751735

IUPAC(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILES[H]/N=C/C(=C\N)c1cnc2[nH]cc(/C=C(\C#N)c3cc(C)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C21H16F3N5/c1-12-2-3-19(21(22,23)24)17(4-12)13(7-25)5-15-11-29-20-18(15)6-14(10-28-20)16(8-26)9-27/h2-6,8-11,26H,27H2,1H3,(H,28,29)/b13-5+,16-9+,26-8+
InChIKeyQUXQZHOHZDEIQQ-MUIJITHJSA-N
MW395.39 g/mol
LogP4.90
Rot. Bonds4

About (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 144751735) has the molecular formula C21H16F3N5 and a molecular weight of 395.39 g/mol. Its IUPAC name is (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID144751735
Molecular FormulaC21H16F3N5
Molecular Weight395.39 g/mol
Exact Mass395.14
IUPAC Name(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILES[H]/N=C/C(=C\N)c1cnc2[nH]cc(/C=C(\C#N)c3cc(C)ccc3C(F)(F)F)c2c1
InChIInChI=1S/C21H16F3N5/c1-12-2-3-19(21(22,23)24)17(4-12)13(7-25)5-15-11-29-20-18(15)6-14(10-28-20)16(8-26)9-27/h2-6,8-11,26H,27H2,1H3,(H,28,29)/b13-5+,16-9+,26-8+
InChIKeyQUXQZHOHZDEIQQ-MUIJITHJSA-N
XLogP4.90
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile with MolForge

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Related Compounds

[5-methyl-2-(trifluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134622258
2-[3-[2-[5-chloro-2-(trifluoromethyl)phenyl]ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-piperidin-4-yliminoprop-1-en-1-amine
CID 147341749
(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 122705616
N-[3-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 162588048
6-[3-[(E)-2-[5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 144751734
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
(E)-3-[5-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267989
2-(5-butylsulfinyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-iminoprop-1-en-1-amine
CID 163874957
(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267662
(Z)-3-imino-2-pyridin-4-ylprop-1-en-1-amine
CID 143257869
2-(2,6-dichlorophenyl)-3-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
CID 123717848
(Z)-2-(2,6-dichlorophenyl)-3-[5-(7-methoxyquinolin-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
CID 90466656

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 144751735) is (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile is [H]/N=C/C(=C\N)c1cnc2[nH]cc(/C=C(\C#N)c3cc(C)ccc3C(F)(F)F)c2c1.
What is the InChIKey of (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is QUXQZHOHZDEIQQ-MUIJITHJSA-N. The full InChI is InChI=1S/C21H16F3N5/c1-12-2-3-19(21(22,23)24)17(4-12)13(7-25)5-15-11-29-20-18(15)6-14(10-28-20)16(8-26)9-27/h2-6,8-11,26H,27H2,1H3,(H,28,29)/b13-5+,16-9+,26-8+.
What are the key properties of (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 395.39 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 144751735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).