6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

C23H20F3N5O4 — CID 117077677

IUPAC6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5O2.C2HF3O2/c1-28-16-4-2-3-13(9-16)12-24-20(27)19-11-15-6-5-14(10-18(15)25-19)17-7-8-23-21(22)26-17;3-2(4,5)1(6)7/h2-11,25H,12H2,1H3,(H,24,27)(H2,22,23,26);(H,6,7)
InChIKeyYXEZZDBUFOCRNF-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.78
Rot. Bonds5

About 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid

6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077677) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077677
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5O2.C2HF3O2/c1-28-16-4-2-3-13(9-16)12-24-20(27)19-11-15-6-5-14(10-18(15)25-19)17-7-8-23-21(22)26-17;3-2(4,5)1(6)7/h2-11,25H,12H2,1H3,(H,24,27)(H2,22,23,26);(H,6,7)
InChIKeyYXEZZDBUFOCRNF-UHFFFAOYSA-N
XLogP3.78
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 52935276
6-(2-amino-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 57403071
6-methoxy-N-[(3-pyridin-2-yloxyphenyl)methyl]-1H-indole-2-carboxamide
CID 90596329
6-(2-aminopyrimidin-4-yl)-2-(cyclopropylmethyl)-N-[(3-methoxyphenyl)methyl]indazole-3-carboxamide
CID 67108153
benzyl 2-[(6-methoxy-1H-indole-2-carbonyl)amino]acetate
CID 38424752
6-methoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55694524
6-methoxy-N-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methyl]-1H-indole-2-carboxamide
CID 122245900
N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077597
6-chloro-N-[2-(3-methoxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 113207539
1-(3-hydroxypropyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 117078336
N-[2-[[3-(difluoromethoxy)phenyl]methylamino]-2-oxoethyl]-5-methoxy-1H-indole-2-carboxamide
CID 145164512
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-6-methoxy-1H-indole-2-carboxamide
CID 38420989

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 117077677) is 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(CNC(=O)c2cc3ccc(-c4ccnc(N)n4)cc3[nH]2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YXEZZDBUFOCRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2.C2HF3O2/c1-28-16-4-2-3-13(9-16)12-24-20(27)19-11-15-6-5-14(10-18(15)25-19)17-7-8-23-21(22)26-17;3-2(4,5)1(6)7/h2-11,25H,12H2,1H3,(H,24,27)(H2,22,23,26);(H,6,7).
What are the key properties of 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid?
6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).