1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N5O4 — CID 89927815

IUPAC1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1[C@@H]2CC(C[C@H]1COC2)NC(=O)C3=CN(C4=CC=CC=C43)C5=CN(N=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O
InChIInChI=1S/C27H29N5O2.C2HF3O2/c1-30-21-11-20(12-22(30)18-34-17-21)29-27(33)25-16-32(26-10-6-5-9-24(25)26)23-13-28-31(15-23)14-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13,15-16,20-22H,11-12,14,17-18H2,1H3,(H,29,33);(H,6,7)/t20?,21-,22+;
InChIKeyHVAYIIWCWXAIMB-BYGZJJSYSA-N
MW569.60 g/mol
LogP—
Rot. Bonds5

About 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid

1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 89927815) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID89927815
Molecular FormulaC29H30F3N5O4
Molecular Weight569.60 g/mol
Exact Mass569.22
IUPAC Name1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1[C@@H]2CC(C[C@H]1COC2)NC(=O)C3=CN(C4=CC=CC=C43)C5=CN(N=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O
InChIInChI=1S/C27H29N5O2.C2HF3O2/c1-30-21-11-20(12-22(30)18-34-17-21)29-27(33)25-16-32(26-10-6-5-9-24(25)26)23-13-28-31(15-23)14-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13,15-16,20-22H,11-12,14,17-18H2,1H3,(H,29,33);(H,6,7)/t20?,21-,22+;
InChIKeyHVAYIIWCWXAIMB-BYGZJJSYSA-N
XLogP—
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity785

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

PF-06764427, >=98% (Hplc)
CID 124203829
N-[2-fluoro-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]phenyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283371
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937642
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937644
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937652
1-(4-(1H-Pyrazol-1-yl)benzyl)-N-((1S,2S)-2-hydroxycyclohexyl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117973690
US10072005, Example 57
CID 117973700
4,6-difluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)pyridin-3-yl]methyl]indole-3-carboxamide
CID 134817226
4,6-difluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-1-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]indole-3-carboxamide
CID 145982741
N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-pyridin-4-ylindole-3-carboxamide
CID 89927711
[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(1-methylpyrazol-4-yl)indole-3-carboxylate
CID 89927732
N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-pyridin-3-ylindole-3-carboxamide
CID 89927840

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 89927815) is 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid is CN1[C@@H]2CC(C[C@H]1COC2)NC(=O)C3=CN(C4=CC=CC=C43)C5=CN(N=C5)CC6=CC=CC=C6.C(=O)(C(F)(F)F)O.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HVAYIIWCWXAIMB-BYGZJJSYSA-N. The full InChI is InChI=1S/C27H29N5O2.C2HF3O2/c1-30-21-11-20(12-22(30)18-34-17-21)29-27(33)25-16-32(26-10-6-5-9-24(25)26)23-13-28-31(15-23)14-19-7-3-2-4-8-19;3-2(4,5)1(6)7/h2-10,13,15-16,20-22H,11-12,14,17-18H2,1H3,(H,29,33);(H,6,7)/t20?,21-,22+;.
What are the key properties of 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.60 g/mol, XLogP of not available, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89927815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).