4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid

C31H38F3N5O4 — CID 175693189

IUPAC4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid
SMILESCOc1cc2nn(C3CCC(CN(C)CCC4CCN(C(=O)O)CC4)CC3)cc2cc1C(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C31H38F3N5O4/c1-37(13-10-20-11-14-38(15-12-20)30(41)42)18-21-6-8-23(9-7-21)39-19-22-16-24(27(43-2)17-26(22)36-39)29(40)25-4-3-5-28(35-25)31(32,33)34/h3-5,16-17,19-21,23H,6-15,18H2,1-2H3,(H,41,42)
InChIKeyDQKJTWZKXNSMHE-UHFFFAOYSA-N
MW601.67 g/mol
LogP6.13
Rot. Bonds9

About 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid

4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid (PubChem CID 175693189) has the molecular formula C31H38F3N5O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid
PubChem CID175693189
Molecular FormulaC31H38F3N5O4
Molecular Weight601.67 g/mol
Exact Mass601.29
IUPAC Name4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid
SMILESCOc1cc2nn(C3CCC(CN(C)CCC4CCN(C(=O)O)CC4)CC3)cc2cc1C(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C31H38F3N5O4/c1-37(13-10-20-11-14-38(15-12-20)30(41)42)18-21-6-8-23(9-7-21)39-19-22-16-24(27(43-2)17-26(22)36-39)29(40)25-4-3-5-28(35-25)31(32,33)34/h3-5,16-17,19-21,23H,6-15,18H2,1-2H3,(H,41,42)
InChIKeyDQKJTWZKXNSMHE-UHFFFAOYSA-N
XLogP6.13
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid (CID 175693189) is 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid is COc1cc2nn(C3CCC(CN(C)CCC4CCN(C(=O)O)CC4)CC3)cc2cc1C(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is DQKJTWZKXNSMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N5O4/c1-37(13-10-20-11-14-38(15-12-20)30(41)42)18-21-6-8-23(9-7-21)39-19-22-16-24(27(43-2)17-26(22)36-39)29(40)25-4-3-5-28(35-25)31(32,33)34/h3-5,16-17,19-21,23H,6-15,18H2,1-2H3,(H,41,42).
What are the key properties of 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid?
4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 601.67 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[6-methoxy-5-[6-(trifluoromethyl)pyridine-2-carbonyl]indazol-2-yl]cyclohexyl]methyl-methylamino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175693189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).