N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline

C33H24F8N10O2 — CID 157065636

IUPACN-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1.O=C(Nc1c[nH]c2ncc(F)cc12)n1ccnc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(F)cc12
InChIInChI=1S/C15H10F4N4O.C11H8FN5O.C7H6F3N/c16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;12-7-3-8-9(5-15-10(8)14-4-7)16-11(18)17-2-1-13-6-17;8-7(9,10)5-1-3-6(11)4-2-5/h1-7H,(H,20,21)(H2,22,23,24);1-6H,(H,14,15)(H,16,18);1-4H,11H2
InChIKeyABVOFNHKOHCTMS-UHFFFAOYSA-N
MW744.61 g/mol
LogP8.63
Rot. Bonds3

About N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline

N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline (PubChem CID 157065636) has the molecular formula C33H24F8N10O2 and a molecular weight of 744.61 g/mol. Its IUPAC name is N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline
PubChem CID157065636
Molecular FormulaC33H24F8N10O2
Molecular Weight744.61 g/mol
Exact Mass744.20
IUPAC NameN-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1.O=C(Nc1c[nH]c2ncc(F)cc12)n1ccnc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(F)cc12
InChIInChI=1S/C15H10F4N4O.C11H8FN5O.C7H6F3N/c16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;12-7-3-8-9(5-15-10(8)14-4-7)16-11(18)17-2-1-13-6-17;8-7(9,10)5-1-3-6(11)4-2-5/h1-7H,(H,20,21)(H2,22,23,24);1-6H,(H,14,15)(H,16,18);1-4H,11H2
InChIKeyABVOFNHKOHCTMS-UHFFFAOYSA-N
XLogP8.63
TPSA171.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.61
LogP ≤ 58.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea
CID 138393376
1-(1-Benzylpiperidin-4-Yl)-1,6-Dihydroimidazo[4,5-D]pyrrolo[2,3-B]pyridine
CID 56973425
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 49818717
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 135142885
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 135143120
N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 72710598
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
CID 11260323
N-(3,4,5-trifluorobenzyl)-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazol-4-amine
CID 11541493
1-(2-Fluoro-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11670863
1-(4-Fluoro-3-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11692136

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline?
The IUPAC name of N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline (CID 157065636) is N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline?
The canonical SMILES for N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1.O=C(Nc1c[nH]c2ncc(F)cc12)n1ccnc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ncc(F)cc12.
What is the InChIKey of N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline?
The InChIKey is ABVOFNHKOHCTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O.C11H8FN5O.C7H6F3N/c16-9-5-11-12(7-21-13(11)20-6-9)23-14(24)22-10-3-1-8(2-4-10)15(17,18)19;12-7-3-8-9(5-15-10(8)14-4-7)16-11(18)17-2-1-13-6-17;8-7(9,10)5-1-3-6(11)4-2-5/h1-7H,(H,20,21)(H2,22,23,24);1-6H,(H,14,15)(H,16,18);1-4H,11H2.
What are the key properties of N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline?
N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline has a molecular weight of 744.61 g/mol, XLogP of 8.63, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)imidazole-1-carboxamide;1-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea;4-(trifluoromethyl)aniline is sourced from PubChem (CID 157065636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).