N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane

C20H26FN5 — CID 158760020

IUPACN-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane
SMILESC.CCCCNc1cccc(CNc2cc(-c3ccc(F)cc3)[nH]n2)n1
InChIInChI=1S/C19H22FN5.CH4/c1-2-3-11-21-18-6-4-5-16(23-18)13-22-19-12-17(24-25-19)14-7-9-15(20)10-8-14;/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H2,22,24,25);1H4
InChIKeyIONYCQULSQTLLC-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.07
Rot. Bonds8

About N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane

N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane (PubChem CID 158760020) has the molecular formula C20H26FN5 and a molecular weight of 355.46 g/mol. Its IUPAC name is N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane.

Molecular Properties

Compound NameN-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane
PubChem CID158760020
Molecular FormulaC20H26FN5
Molecular Weight355.46 g/mol
Exact Mass355.22
IUPAC NameN-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane
SMILESC.CCCCNc1cccc(CNc2cc(-c3ccc(F)cc3)[nH]n2)n1
InChIInChI=1S/C19H22FN5.CH4/c1-2-3-11-21-18-6-4-5-16(23-18)13-22-19-12-17(24-25-19)14-7-9-15(20)10-8-14;/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H2,22,24,25);1H4
InChIKeyIONYCQULSQTLLC-UHFFFAOYSA-N
XLogP5.07
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane?
The IUPAC name of N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane (CID 158760020) is N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane.
What is the SMILES notation for N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane?
The canonical SMILES for N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane is C.CCCCNc1cccc(CNc2cc(-c3ccc(F)cc3)[nH]n2)n1.
What is the InChIKey of N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane?
The InChIKey is IONYCQULSQTLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5.CH4/c1-2-3-11-21-18-6-4-5-16(23-18)13-22-19-12-17(24-25-19)14-7-9-15(20)10-8-14;/h4-10,12H,2-3,11,13H2,1H3,(H,21,23)(H2,22,24,25);1H4.
What are the key properties of N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane?
N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane has a molecular weight of 355.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]pyridin-2-amine;methane is sourced from PubChem (CID 158760020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).