6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde

C22H21N5O — CID 118663556

IUPAC6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(C=O)n4)c3c2)n1
InChIInChI=1S/C22H21N5O/c1-2-5-18(23)20-8-4-7-19(26-20)15-10-11-16-13-24-27(21(16)12-15)22-9-3-6-17(14-28)25-22/h3-4,6-14,18H,2,5,23H2,1H3/t18-/m0/s1
InChIKeyNVPHTKIAPQCFTE-SFHVURJKSA-N
MW371.44 g/mol
LogP4.09
Rot. Bonds6

About 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde

6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde (PubChem CID 118663556) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde
PubChem CID118663556
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde
SMILESCCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(C=O)n4)c3c2)n1
InChIInChI=1S/C22H21N5O/c1-2-5-18(23)20-8-4-7-19(26-20)15-10-11-16-13-24-27(21(16)12-15)22-9-3-6-17(14-28)25-22/h3-4,6-14,18H,2,5,23H2,1H3/t18-/m0/s1
InChIKeyNVPHTKIAPQCFTE-SFHVURJKSA-N
XLogP4.09
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde (CID 118663556) is 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde is CCC[C@H](N)c1cccc(-c2ccc3cnn(-c4cccc(C=O)n4)c3c2)n1.
What is the InChIKey of 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde?
The InChIKey is NVPHTKIAPQCFTE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N5O/c1-2-5-18(23)20-8-4-7-19(26-20)15-10-11-16-13-24-27(21(16)12-15)22-9-3-6-17(14-28)25-22/h3-4,6-14,18H,2,5,23H2,1H3/t18-/m0/s1.
What are the key properties of 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde?
6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde has a molecular weight of 371.44 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]indazol-1-yl]pyridine-2-carbaldehyde is sourced from PubChem (CID 118663556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).