N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C21H19ClF3N5O2 — CID 118072375

IUPACN-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCCCC(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C21H19ClF3N5O2/c1-2-3-16(31)14-9-17(22)27-11-15(14)29-20(32)12-6-7-26-19(8-12)30-18-5-4-13(10-28-18)21(23,24)25/h4-11,16,31H,2-3H2,1H3,(H,29,32)(H,26,28,30)
InChIKeyOFPDZTTYZGPDQV-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.37
Rot. Bonds7

About N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118072375) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118072375
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC NameN-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESCCCC(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C21H19ClF3N5O2/c1-2-3-16(31)14-9-17(22)27-11-15(14)29-20(32)12-6-7-26-19(8-12)30-18-5-4-13(10-28-18)21(23,24)25/h4-11,16,31H,2-3H2,1H3,(H,29,32)(H,26,28,30)
InChIKeyOFPDZTTYZGPDQV-UHFFFAOYSA-N
XLogP5.37
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118072375) is N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CCCC(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is OFPDZTTYZGPDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-2-3-16(31)14-9-17(22)27-11-15(14)29-20(32)12-6-7-26-19(8-12)30-18-5-4-13(10-28-18)21(23,24)25/h4-11,16,31H,2-3H2,1H3,(H,29,32)(H,26,28,30).
What are the key properties of N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 465.86 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(1-hydroxybutyl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118072375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).