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

C24H25F3N6O3 — CID 134435684

IUPACN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)CCC(F)(F)F)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C24H25F3N6O3/c1-2-36-17-9-18(23-16(10-28)12-30-33(23)13-17)15-3-4-21(29-11-15)32-8-6-19(20(34)14-32)31-22(35)5-7-24(25,26)27/h3-4,9,11-13,19-20,34H,2,5-8,14H2,1H3,(H,31,35)/t19-,20-/m0/s1
InChIKeyQDHZCEKWFLLZCH-PMACEKPBSA-N
MW502.50 g/mol
LogP3.06
Rot. Bonds7

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

N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide (PubChem CID 134435684) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 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]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide
PubChem CID134435684
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)CCC(F)(F)F)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C24H25F3N6O3/c1-2-36-17-9-18(23-16(10-28)12-30-33(23)13-17)15-3-4-21(29-11-15)32-8-6-19(20(34)14-32)31-22(35)5-7-24(25,26)27/h3-4,9,11-13,19-20,34H,2,5-8,14H2,1H3,(H,31,35)/t19-,20-/m0/s1
InChIKeyQDHZCEKWFLLZCH-PMACEKPBSA-N
XLogP3.06
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide with MolForge

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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]-4,4,4-trifluorobutanamide?
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]-4,4,4-trifluorobutanamide (CID 134435684) is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide.
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]-4,4,4-trifluorobutanamide?
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]-4,4,4-trifluorobutanamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)CCC(F)(F)F)[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]-4,4,4-trifluorobutanamide?
The InChIKey is QDHZCEKWFLLZCH-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-2-36-17-9-18(23-16(10-28)12-30-33(23)13-17)15-3-4-21(29-11-15)32-8-6-19(20(34)14-32)31-22(35)5-7-24(25,26)27/h3-4,9,11-13,19-20,34H,2,5-8,14H2,1H3,(H,31,35)/t19-,20-/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]-4,4,4-trifluorobutanamide?
N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-4,4,4-trifluorobutanamide has a molecular weight of 502.50 g/mol, XLogP of 3.06, 7 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]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 134435684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).