tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C31H36FN7O4 — CID 171647705

IUPACtert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCC#Cc1cnn2cc(-c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3C)cc(OC(COC)c3ccc(F)cn3)c12
InChIInChI=1S/C31H36FN7O4/c1-7-8-21-16-34-38-18-22(15-26(29(21)38)42-27(19-41-6)25-10-9-23(32)17-33-25)28-20(2)39(36-35-28)24-11-13-37(14-12-24)30(40)43-31(3,4)5/h9-10,15-18,24,27H,11-14,19H2,1-6H3
InChIKeyHKXKCAGNXGYBEU-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.15
Rot. Bonds7

About tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 171647705) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
PubChem CID171647705
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Nametert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
SMILESCC#Cc1cnn2cc(-c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3C)cc(OC(COC)c3ccc(F)cn3)c12
InChIInChI=1S/C31H36FN7O4/c1-7-8-21-16-34-38-18-22(15-26(29(21)38)42-27(19-41-6)25-10-9-23(32)17-33-25)28-20(2)39(36-35-28)24-11-13-37(14-12-24)30(40)43-31(3,4)5/h9-10,15-18,24,27H,11-14,19H2,1-6H3
InChIKeyHKXKCAGNXGYBEU-UHFFFAOYSA-N
XLogP5.15
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 171647705) is tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is CC#Cc1cnn2cc(-c3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3C)cc(OC(COC)c3ccc(F)cn3)c12.
What is the InChIKey of tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
The InChIKey is HKXKCAGNXGYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-7-8-21-16-34-38-18-22(15-26(29(21)38)42-27(19-41-6)25-10-9-23(32)17-33-25)28-20(2)39(36-35-28)24-11-13-37(14-12-24)30(40)43-31(3,4)5/h9-10,15-18,24,27H,11-14,19H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 589.67 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]-3-prop-1-ynylpyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171647705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).