2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine

C54H60F6N18 — CID 161140642

IUPAC2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine
SMILESC.C.C.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCCF)cc12
InChIInChI=1S/C17H15F3N6.C17H16F2N6.C17H17FN6.3CH4/c18-17(19,20)8-22-7-10-6-12-15(24-10)11-2-1-9(13-3-4-23-26-13)5-14(11)25-16(12)21;18-15(19)8-21-7-10-6-12-16(23-10)11-2-1-9(13-3-4-22-25-13)5-14(11)24-17(12)20;18-4-6-20-9-11-8-13-16(22-11)12-2-1-10(14-3-5-21-24-14)7-15(12)23-17(13)19;;;/h1-6,22,24H,7-8H2,(H2,21,25)(H,23,26);1-6,15,21,23H,7-8H2,(H2,20,24)(H,22,25);1-3,5,7-8,20,22H,4,6,9H2,(H2,19,23)(H,21,24);3*1H4
InChIKeyUNKAINVGGQBHBF-UHFFFAOYSA-N
MW1075.19 g/mol
LogP11.04
Rot. Bonds14

About 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine

2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine (PubChem CID 161140642) has the molecular formula C54H60F6N18 and a molecular weight of 1075.19 g/mol. Its IUPAC name is 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine.

Molecular Properties

Compound Name2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine
PubChem CID161140642
Molecular FormulaC54H60F6N18
Molecular Weight1075.19 g/mol
Exact Mass1074.52
IUPAC Name2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine
SMILESC.C.C.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCCF)cc12
InChIInChI=1S/C17H15F3N6.C17H16F2N6.C17H17FN6.3CH4/c18-17(19,20)8-22-7-10-6-12-15(24-10)11-2-1-9(13-3-4-23-26-13)5-14(11)25-16(12)21;18-15(19)8-21-7-10-6-12-16(23-10)11-2-1-9(13-3-4-22-25-13)5-14(11)24-17(12)20;18-4-6-20-9-11-8-13-16(22-11)12-2-1-10(14-3-5-21-24-14)7-15(12)23-17(13)19;;;/h1-6,22,24H,7-8H2,(H2,21,25)(H,23,26);1-6,15,21,23H,7-8H2,(H2,20,24)(H,22,25);1-3,5,7-8,20,22H,4,6,9H2,(H2,19,23)(H,21,24);3*1H4
InChIKeyUNKAINVGGQBHBF-UHFFFAOYSA-N
XLogP11.04
TPSA286.23 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001075.19
LogP ≤ 511.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine with MolForge

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Related Compounds

7-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 68665172
7-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 68665916
7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-fluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 68666105
7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(trifluoromethyl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 68666202
5-[1-(1H-indazol-5-yl)triazolo[4,5-h][1,5]naphthyridin-8-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 89706694
7-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-4,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 90810674
7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 91245283
3-[4-(3-fluorophenyl)-1H-indol-2-yl]-7-[2-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-5-pyrazin-2-yl-1H-pyrazolo[3,4-c]pyridine
CID 137103285
N-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137145175
3-[4-(4,4-difluoropiperidin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-piperidin-1-yl-1H-imidazo[4,5-c]pyridine
CID 145034066
5-[(2E,4E)-5-(1-cyclohexylethenylamino)hepta-2,4,6-trien-3-yl]-N-[3-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]propyl]-3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-N-methylpyrazolo[5,4-b]pyridin-1-amine;ethane
CID 145248526
2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine
CID 146724594

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine?
The IUPAC name of 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine (CID 161140642) is 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine.
What is the SMILES notation for 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine?
The canonical SMILES for 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine is C.C.C.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCC(F)F)cc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CNCCF)cc12.
What is the InChIKey of 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine?
The InChIKey is UNKAINVGGQBHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6.C17H16F2N6.C17H17FN6.3CH4/c18-17(19,20)8-22-7-10-6-12-15(24-10)11-2-1-9(13-3-4-23-26-13)5-14(11)25-16(12)21;18-15(19)8-21-7-10-6-12-16(23-10)11-2-1-9(13-3-4-22-25-13)5-14(11)24-17(12)20;18-4-6-20-9-11-8-13-16(22-11)12-2-1-10(14-3-5-21-24-14)7-15(12)23-17(13)19;;;/h1-6,22,24H,7-8H2,(H2,21,25)(H,23,26);1-6,15,21,23H,7-8H2,(H2,20,24)(H,22,25);1-3,5,7-8,20,22H,4,6,9H2,(H2,19,23)(H,21,24);3*1H4.
What are the key properties of 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine?
2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine has a molecular weight of 1075.19 g/mol, XLogP of 11.04, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;2-[(2-fluoroethylamino)methyl]-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-4-amine;methane;7-(1H-pyrazol-5-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-1H-pyrrolo[3,2-c]quinolin-4-amine is sourced from PubChem (CID 161140642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).