N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine

C21H19ClFN5O — CID 54671351

IUPACN-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine
SMILESCOCCCn1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21
InChIInChI=1S/C21H19ClFN5O/c1-29-10-2-9-28-21-18(6-8-25-20(21)13-26-28)27-15-5-7-24-19(12-15)16-11-14(22)3-4-17(16)23/h3-8,11-13H,2,9-10H2,1H3,(H,24,25,27)
InChIKeyQGECGULHGRJWMH-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.07
Rot. Bonds7

About N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine

N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine (PubChem CID 54671351) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine
PubChem CID54671351
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC NameN-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine
SMILESCOCCCn1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21
InChIInChI=1S/C21H19ClFN5O/c1-29-10-2-9-28-21-18(6-8-25-20(21)13-26-28)27-15-5-7-24-19(12-15)16-11-14(22)3-4-17(16)23/h3-8,11-13H,2,9-10H2,1H3,(H,24,25,27)
InChIKeyQGECGULHGRJWMH-UHFFFAOYSA-N
XLogP5.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine?
The IUPAC name of N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine (CID 54671351) is N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine.
What is the SMILES notation for N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine?
The canonical SMILES for N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine is COCCCn1ncc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c21.
What is the InChIKey of N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine?
The InChIKey is QGECGULHGRJWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-29-10-2-9-28-21-18(6-8-25-20(21)13-26-28)27-15-5-7-24-19(12-15)16-11-14(22)3-4-17(16)23/h3-8,11-13H,2,9-10H2,1H3,(H,24,25,27).
What are the key properties of N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine?
N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine has a molecular weight of 411.87 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(3-methoxypropyl)pyrazolo[4,3-b]pyridin-7-amine is sourced from PubChem (CID 54671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).