2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C29H32F5N5O2 — CID 22249388

IUPAC2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)C(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C29H32F5N5O2/c1-39-15-11-20(12-16-39)4-3-17-41-25-18-21(10-14-35-25)19-37-26-24(5-2-13-36-26)27(40)38-23-8-6-22(7-9-23)28(30,31)29(32,33)34/h2,5-10,13-14,18,20H,3-4,11-12,15-17,19H2,1H3,(H,36,37)(H,38,40)
InChIKeyLJIIHWGLUXQUAG-UHFFFAOYSA-N
MW577.60 g/mol
LogP6.50
Rot. Bonds11

About 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249388) has the molecular formula C29H32F5N5O2 and a molecular weight of 577.60 g/mol. Its IUPAC name is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
PubChem CID22249388
Molecular FormulaC29H32F5N5O2
Molecular Weight577.60 g/mol
Exact Mass577.25
IUPAC Name2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
SMILESCN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)C(F)(F)F)cc3)ccn2)CC1
InChIInChI=1S/C29H32F5N5O2/c1-39-15-11-20(12-16-39)4-3-17-41-25-18-21(10-14-35-25)19-37-26-24(5-2-13-36-26)27(40)38-23-8-6-22(7-9-23)28(30,31)29(32,33)34/h2,5-10,13-14,18,20H,3-4,11-12,15-17,19H2,1H3,(H,36,37)(H,38,40)
InChIKeyLJIIHWGLUXQUAG-UHFFFAOYSA-N
XLogP6.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 22249388) is 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is CN1CCC(CCCOc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)C(F)(F)F)cc3)ccn2)CC1.
What is the InChIKey of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LJIIHWGLUXQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F5N5O2/c1-39-15-11-20(12-16-39)4-3-17-41-25-18-21(10-14-35-25)19-37-26-24(5-2-13-36-26)27(40)38-23-8-6-22(7-9-23)28(30,31)29(32,33)34/h2,5-10,13-14,18,20H,3-4,11-12,15-17,19H2,1H3,(H,36,37)(H,38,40).
What are the key properties of 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?
2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 577.60 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(1-methylpiperidin-4-yl)propoxy]-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).