6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C22H19F3N4O3S — CID 71727804

IUPAC6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)17-2-1-3-19(9-17)33(31,32)18-6-4-14(5-7-18)10-28-21(30)29-12-15-8-20(26)27-11-16(15)13-29/h1-9,11H,10,12-13H2,(H2,26,27)(H,28,30)
InChIKeyKNORQVQIKGNYRD-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.74
Rot. Bonds4

About 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727804) has the molecular formula C22H19F3N4O3S and a molecular weight of 476.48 g/mol. Its IUPAC name is 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727804
Molecular FormulaC22H19F3N4O3S
Molecular Weight476.48 g/mol
Exact Mass476.11
IUPAC Name6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2
InChIInChI=1S/C22H19F3N4O3S/c23-22(24,25)17-2-1-3-19(9-17)33(31,32)18-6-4-14(5-7-18)10-28-21(30)29-12-15-8-20(26)27-11-16(15)13-29/h1-9,11H,10,12-13H2,(H2,26,27)(H,28,30)
InChIKeyKNORQVQIKGNYRD-UHFFFAOYSA-N
XLogP3.74
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-[[4-(3,5-difluorophenyl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
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4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
CID 87765289
N-[[5-[[5-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2-pyridinyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118160918
N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide;N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 158996862
N-[[4-(benzenesulfonyl)phenyl]methyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxamide
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[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
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CID 55414677
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
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N-[(4-nitrophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727804) is 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3cccc(C(F)(F)F)c3)cc1)C2.
What is the InChIKey of 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is KNORQVQIKGNYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3S/c23-22(24,25)17-2-1-3-19(9-17)33(31,32)18-6-4-14(5-7-18)10-28-21(30)29-12-15-8-20(26)27-11-16(15)13-29/h1-9,11H,10,12-13H2,(H2,26,27)(H,28,30).
What are the key properties of 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 476.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).