N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide

C29H29FN6O3 — CID 134435778

IUPACN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CO)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H29FN6O3/c1-3-39-23-13-25(27-21(14-31)16-33-36(27)17-23)20-5-7-26(32-15-20)35-10-8-29(18-37,9-11-35)34-28(38)24-12-22(30)6-4-19(24)2/h4-7,12-13,15-17,37H,3,8-11,18H2,1-2H3,(H,34,38)
InChIKeyCDRMMHPDZXQICE-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.88
Rot. Bonds7

About N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide

N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide (PubChem CID 134435778) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
PubChem CID134435778
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC NameN-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CCC(CO)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C29H29FN6O3/c1-3-39-23-13-25(27-21(14-31)16-33-36(27)17-23)20-5-7-26(32-15-20)35-10-8-29(18-37,9-11-35)34-28(38)24-12-22(30)6-4-19(24)2/h4-7,12-13,15-17,37H,3,8-11,18H2,1-2H3,(H,34,38)
InChIKeyCDRMMHPDZXQICE-UHFFFAOYSA-N
XLogP3.88
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.88
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-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide (CID 134435778) is N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide is CCOc1cc(-c2ccc(N3CCC(CO)(NC(=O)c4cc(F)ccc4C)CC3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is CDRMMHPDZXQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-3-39-23-13-25(27-21(14-31)16-33-36(27)17-23)20-5-7-26(32-15-20)35-10-8-29(18-37,9-11-35)34-28(38)24-12-22(30)6-4-19(24)2/h4-7,12-13,15-17,37H,3,8-11,18H2,1-2H3,(H,34,38).
What are the key properties of N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide?
N-[1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 528.59 g/mol, XLogP of 3.88, 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-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-4-(hydroxymethyl)piperidin-4-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 134435778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).