1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid

C26H28N6O3 — CID 118664511

IUPAC1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyBXZQMOJGXJTPCN-FQEVSTJZSA-N
MW472.55 g/mol
LogP3.30
Rot. Bonds8

About 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid

1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid (PubChem CID 118664511) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
PubChem CID118664511
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35)/t20-/m0/s1
InChIKeyBXZQMOJGXJTPCN-FQEVSTJZSA-N
XLogP3.30
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 118663642
CID 118663642
CID 118663645
CID 118663645
CID 118663658
CID 118663658
CID 118663769
CID 118663769
CID 118663821
CID 118663821
CID 118663832
CID 118663832
CID 118663918
CID 118663918
CID 118664000
CID 118664000
CID 118664119
CID 118664119
CID 118664139
CID 118664139
CID 118664194
CID 118664194
CID 118664200
CID 118664200

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid (CID 118664511) is 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid is CCC[C@H](N)c1cccc(-c2cc(N3CC(C(=O)O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
The InChIKey is BXZQMOJGXJTPCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-5-20(27)22-8-4-7-21(30-22)16-10-23(31-13-17(14-31)26(34)35)19-12-28-32(24(19)11-16)25-9-3-6-18(15-33)29-25/h3-4,6-12,17,20,33H,2,5,13-15,27H2,1H3,(H,34,35)/t20-/m0/s1.
What are the key properties of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid?
1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid has a molecular weight of 472.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118664511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).