3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine

C44H54F3N5O2 — CID 143615736

IUPAC3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine
SMILESCCCC1CCCN(CC)C1.CCCn1c(-c2ccc3nc(-c4cccc(NC(F)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C34H33F3N4O2.C10H21N/c1-3-18-41-31(30(21-8-5-4-6-9-21)26-14-17-29(33(42)43)39-32(26)41)25-13-16-28-24(20(25)2)12-15-27(38-28)22-10-7-11-23(19-22)40-34(35,36)37;1-3-6-10-7-5-8-11(4-2)9-10/h7,10-17,19,21,40H,3-6,8-9,18H2,1-2H3,(H,42,43);10H,3-9H2,1-2H3
InChIKeyQVSZRRXSTGAPSO-UHFFFAOYSA-N
MW741.94 g/mol
LogP11.83
Rot. Bonds10

About 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine

3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine (PubChem CID 143615736) has the molecular formula C44H54F3N5O2 and a molecular weight of 741.94 g/mol. Its IUPAC name is 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine.

Molecular Properties

Compound Name3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine
PubChem CID143615736
Molecular FormulaC44H54F3N5O2
Molecular Weight741.94 g/mol
Exact Mass741.42
IUPAC Name3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine
SMILESCCCC1CCCN(CC)C1.CCCn1c(-c2ccc3nc(-c4cccc(NC(F)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(=O)O)nc21
InChIInChI=1S/C34H33F3N4O2.C10H21N/c1-3-18-41-31(30(21-8-5-4-6-9-21)26-14-17-29(33(42)43)39-32(26)41)25-13-16-28-24(20(25)2)12-15-27(38-28)22-10-7-11-23(19-22)40-34(35,36)37;1-3-6-10-7-5-8-11(4-2)9-10/h7,10-17,19,21,40H,3-6,8-9,18H2,1-2H3,(H,42,43);10H,3-9H2,1-2H3
InChIKeyQVSZRRXSTGAPSO-UHFFFAOYSA-N
XLogP11.83
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 511.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine?
The IUPAC name of 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine (CID 143615736) is 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine.
What is the SMILES notation for 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine?
The canonical SMILES for 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine is CCCC1CCCN(CC)C1.CCCn1c(-c2ccc3nc(-c4cccc(NC(F)(F)F)c4)ccc3c2C)c(C2CCCCC2)c2ccc(C(=O)O)nc21.
What is the InChIKey of 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine?
The InChIKey is QVSZRRXSTGAPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O2.C10H21N/c1-3-18-41-31(30(21-8-5-4-6-9-21)26-14-17-29(33(42)43)39-32(26)41)25-13-16-28-24(20(25)2)12-15-27(38-28)22-10-7-11-23(19-22)40-34(35,36)37;1-3-6-10-7-5-8-11(4-2)9-10/h7,10-17,19,21,40H,3-6,8-9,18H2,1-2H3,(H,42,43);10H,3-9H2,1-2H3.
What are the key properties of 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine?
3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine has a molecular weight of 741.94 g/mol, XLogP of 11.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[5-methyl-2-[3-(trifluoromethylamino)phenyl]quinolin-6-yl]-1-propylpyrrolo[2,3-b]pyridine-6-carboxylic acid;1-ethyl-3-propylpiperidine is sourced from PubChem (CID 143615736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).