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

C28H27FN6O3 — CID 134435668

IUPACN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H27FN6O3/c1-3-38-21-11-23(27-19(12-30)14-32-35(27)15-21)18-5-7-26(31-13-18)34-9-8-24(25(36)16-34)33-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25,36H,3,8-9,16H2,1-2H3,(H,33,37)/t24-,25-/m0/s1
InChIKeyKUAZJTYSNOAUNI-DQEYMECFSA-N
MW514.56 g/mol
LogP3.48
Rot. Bonds6

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

N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide (PubChem CID 134435668) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide
PubChem CID134435668
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C28H27FN6O3/c1-3-38-21-11-23(27-19(12-30)14-32-35(27)15-21)18-5-7-26(31-13-18)34-9-8-24(25(36)16-34)33-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25,36H,3,8-9,16H2,1-2H3,(H,33,37)/t24-,25-/m0/s1
InChIKeyKUAZJTYSNOAUNI-DQEYMECFSA-N
XLogP3.48
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide (CID 134435668) is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide?
The InChIKey is KUAZJTYSNOAUNI-DQEYMECFSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-3-38-21-11-23(27-19(12-30)14-32-35(27)15-21)18-5-7-26(31-13-18)34-9-8-24(25(36)16-34)33-28(37)22-10-20(29)6-4-17(22)2/h4-7,10-11,13-15,24-25,36H,3,8-9,16H2,1-2H3,(H,33,37)/t24-,25-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide?
N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide has a molecular weight of 514.56 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 134435668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).