4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline

C50H42F9N9O7 — CID 159748005

IUPAC4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline
SMILESCOc1nccc2[nH]cc(C(=O)O)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C17H14F3N3O2.C9H8N2O3.C7H6F3N/c2*1-25-16-15-10(9-22-13(15)6-7-21-16)8-14(24)23-12-4-2-11(3-5-12)17(18,19)20;1-14-8-7-5(9(12)13)4-11-6(7)2-3-10-8;8-7(9,10)5-1-3-6(11)4-2-5/h2*2-7,9,22H,8H2,1H3,(H,23,24);2-4,11H,1H3,(H,12,13);1-4H,11H2
InChIKeyNDHHSYOULHQMAA-UHFFFAOYSA-N
MW1051.92 g/mol
LogP11.10
Rot. Bonds10

About 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline

4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline (PubChem CID 159748005) has the molecular formula C50H42F9N9O7 and a molecular weight of 1051.92 g/mol. Its IUPAC name is 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline
PubChem CID159748005
Molecular FormulaC50H42F9N9O7
Molecular Weight1051.92 g/mol
Exact Mass1051.31
IUPAC Name4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline
SMILESCOc1nccc2[nH]cc(C(=O)O)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C17H14F3N3O2.C9H8N2O3.C7H6F3N/c2*1-25-16-15-10(9-22-13(15)6-7-21-16)8-14(24)23-12-4-2-11(3-5-12)17(18,19)20;1-14-8-7-5(9(12)13)4-11-6(7)2-3-10-8;8-7(9,10)5-1-3-6(11)4-2-5/h2*2-7,9,22H,8H2,1H3,(H,23,24);2-4,11H,1H3,(H,12,13);1-4H,11H2
InChIKeyNDHHSYOULHQMAA-UHFFFAOYSA-N
XLogP11.10
TPSA235.25 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.92
LogP ≤ 511.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline?
The IUPAC name of 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline (CID 159748005) is 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline.
What is the SMILES notation for 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline?
The canonical SMILES for 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline is COc1nccc2[nH]cc(C(=O)O)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.COc1nccc2[nH]cc(CC(=O)Nc3ccc(C(F)(F)F)cc3)c12.Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline?
The InChIKey is NDHHSYOULHQMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F3N3O2.C9H8N2O3.C7H6F3N/c2*1-25-16-15-10(9-22-13(15)6-7-21-16)8-14(24)23-12-4-2-11(3-5-12)17(18,19)20;1-14-8-7-5(9(12)13)4-11-6(7)2-3-10-8;8-7(9,10)5-1-3-6(11)4-2-5/h2*2-7,9,22H,8H2,1H3,(H,23,24);2-4,11H,1H3,(H,12,13);1-4H,11H2.
What are the key properties of 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline?
4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline has a molecular weight of 1051.92 g/mol, XLogP of 11.10, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid;bis(2-(4-methoxy-1H-pyrrolo[3,2-c]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide);4-(trifluoromethyl)aniline is sourced from PubChem (CID 159748005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).