6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

C33H33F3N6O2 — CID 66588087

IUPAC6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCNCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C33H33F3N6O2/c1-37-21-25-9-6-10-29(40-25)32(44)41-28-12-11-26(42-15-3-2-4-16-42)19-27(28)30-18-23(13-14-38-30)31(43)39-20-22-7-5-8-24(17-22)33(34,35)36/h5-14,17-19,37H,2-4,15-16,20-21H2,1H3,(H,39,43)(H,41,44)
InChIKeyOIRHJOGACJQKST-UHFFFAOYSA-N
MW602.66 g/mol
LogP6.05
Rot. Bonds9

About 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide

6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (PubChem CID 66588087) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
PubChem CID66588087
Molecular FormulaC33H33F3N6O2
Molecular Weight602.66 g/mol
Exact Mass602.26
IUPAC Name6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide
SMILESCNCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1
InChIInChI=1S/C33H33F3N6O2/c1-37-21-25-9-6-10-29(40-25)32(44)41-28-12-11-26(42-15-3-2-4-16-42)19-27(28)30-18-23(13-14-38-30)31(43)39-20-22-7-5-8-24(17-22)33(34,35)36/h5-14,17-19,37H,2-4,15-16,20-21H2,1H3,(H,39,43)(H,41,44)
InChIKeyOIRHJOGACJQKST-UHFFFAOYSA-N
XLogP6.05
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide (CID 66588087) is 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is CNCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)n1.
What is the InChIKey of 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
The InChIKey is OIRHJOGACJQKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2/c1-37-21-25-9-6-10-29(40-25)32(44)41-28-12-11-26(42-15-3-2-4-16-42)19-27(28)30-18-23(13-14-38-30)31(43)39-20-22-7-5-8-24(17-22)33(34,35)36/h5-14,17-19,37H,2-4,15-16,20-21H2,1H3,(H,39,43)(H,41,44).
What are the key properties of 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide?
6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide has a molecular weight of 602.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylaminomethyl)-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 66588087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).