N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

C22H15ClN6O — CID 134192012

IUPACN-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILESC#Cc1ccc(Oc2cn(C)c3cc(Nc4n[nH]c5cccnc45)cc(Cl)c23)nc1
InChIInChI=1S/C22H15ClN6O/c1-3-13-6-7-19(25-11-13)30-18-12-29(2)17-10-14(9-15(23)20(17)18)26-22-21-16(27-28-22)5-4-8-24-21/h1,4-12H,2H3,(H2,26,27,28)
InChIKeyLPFJWTPIDCMTQW-UHFFFAOYSA-N
MW414.86 g/mol
LogP5.02
Rot. Bonds4

About N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine

N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (PubChem CID 134192012) has the molecular formula C22H15ClN6O and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
PubChem CID134192012
Molecular FormulaC22H15ClN6O
Molecular Weight414.86 g/mol
Exact Mass414.10
IUPAC NameN-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine
SMILESC#Cc1ccc(Oc2cn(C)c3cc(Nc4n[nH]c5cccnc45)cc(Cl)c23)nc1
InChIInChI=1S/C22H15ClN6O/c1-3-13-6-7-19(25-11-13)30-18-12-29(2)17-10-14(9-15(23)20(17)18)26-22-21-16(27-28-22)5-4-8-24-21/h1,4-12H,2H3,(H2,26,27,28)
InChIKeyLPFJWTPIDCMTQW-UHFFFAOYSA-N
XLogP5.02
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The IUPAC name of N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine (CID 134192012) is N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine.
What is the SMILES notation for N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The canonical SMILES for N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is C#Cc1ccc(Oc2cn(C)c3cc(Nc4n[nH]c5cccnc45)cc(Cl)c23)nc1.
What is the InChIKey of N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
The InChIKey is LPFJWTPIDCMTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O/c1-3-13-6-7-19(25-11-13)30-18-12-29(2)17-10-14(9-15(23)20(17)18)26-22-21-16(27-28-22)5-4-8-24-21/h1,4-12H,2H3,(H2,26,27,28).
What are the key properties of N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine?
N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine has a molecular weight of 414.86 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(5-ethynyl-2-pyridinyl)oxy]-1-methylindol-6-yl]-1H-pyrazolo[4,3-b]pyridin-3-amine is sourced from PubChem (CID 134192012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).