[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol

C27H32ClN5O — CID 118670647

IUPAC[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCCCc1cccc(-c2cc(NCC(C)(C)CCl)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H32ClN5O/c1-4-5-8-20-9-6-11-23(31-20)19-13-24(29-18-27(2,3)17-28)22-15-30-33(25(22)14-19)26-12-7-10-21(16-34)32-26/h6-7,9-15,29,34H,4-5,8,16-18H2,1-3H3
InChIKeyLUWZNLKNUUYWND-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.99
Rot. Bonds10

About [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol

[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118670647) has the molecular formula C27H32ClN5O and a molecular weight of 478.04 g/mol. Its IUPAC name is [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118670647
Molecular FormulaC27H32ClN5O
Molecular Weight478.04 g/mol
Exact Mass477.23
IUPAC Name[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol
SMILESCCCCc1cccc(-c2cc(NCC(C)(C)CCl)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H32ClN5O/c1-4-5-8-20-9-6-11-23(31-20)19-13-24(29-18-27(2,3)17-28)22-15-30-33(25(22)14-19)26-12-7-10-21(16-34)32-26/h6-7,9-15,29,34H,4-5,8,16-18H2,1-3H3
InChIKeyLUWZNLKNUUYWND-UHFFFAOYSA-N
XLogP5.99
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol (CID 118670647) is [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol is CCCCc1cccc(-c2cc(NCC(C)(C)CCl)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is LUWZNLKNUUYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O/c1-4-5-8-20-9-6-11-23(31-20)19-13-24(29-18-27(2,3)17-28)22-15-30-33(25(22)14-19)26-12-7-10-21(16-34)32-26/h6-7,9-15,29,34H,4-5,8,16-18H2,1-3H3.
What are the key properties of [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 478.04 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(6-butyl-2-pyridinyl)-4-[(3-chloro-2,2-dimethylpropyl)amino]indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).