N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide

C30H31FN6O3 — CID 134434595

IUPACN-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(C)(NC(=O)c4ccc(F)cc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H31FN6O3/c1-29(2,39)19-40-24-14-25(27-22(15-32)17-34-37(27)18-24)21-6-9-26(33-16-21)36-12-10-30(3,11-13-36)35-28(38)20-4-7-23(31)8-5-20/h4-9,14,16-18,39H,10-13,19H2,1-3H3,(H,35,38)
InChIKeyRUMWWWKRNNFNQJ-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.35
Rot. Bonds7

About N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide

N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide (PubChem CID 134434595) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide
PubChem CID134434595
Molecular FormulaC30H31FN6O3
Molecular Weight542.62 g/mol
Exact Mass542.24
IUPAC NameN-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide
SMILESCC(C)(O)COc1cc(-c2ccc(N3CCC(C)(NC(=O)c4ccc(F)cc4)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C30H31FN6O3/c1-29(2,39)19-40-24-14-25(27-22(15-32)17-34-37(27)18-24)21-6-9-26(33-16-21)36-12-10-30(3,11-13-36)35-28(38)20-4-7-23(31)8-5-20/h4-9,14,16-18,39H,10-13,19H2,1-3H3,(H,35,38)
InChIKeyRUMWWWKRNNFNQJ-UHFFFAOYSA-N
XLogP4.35
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide (CID 134434595) is N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide is CC(C)(O)COc1cc(-c2ccc(N3CCC(C)(NC(=O)c4ccc(F)cc4)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide?
The InChIKey is RUMWWWKRNNFNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-29(2,39)19-40-24-14-25(27-22(15-32)17-34-37(27)18-24)21-6-9-26(33-16-21)36-12-10-30(3,11-13-36)35-28(38)20-4-7-23(31)8-5-20/h4-9,14,16-18,39H,10-13,19H2,1-3H3,(H,35,38).
What are the key properties of N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide?
N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide has a molecular weight of 542.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 134434595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).