(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile

C24H24F2N8O2 — CID 164920328

IUPAC(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile
SMILESCc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1C
InChIInChI=1S/C24H24F2N8O2/c1-14-10-32(13-27)6-5-20(14)34-15(2)23(30-31-34)16-7-21(24-18(26)9-29-33(24)11-16)36-22(12-35)19-4-3-17(25)8-28-19/h3-4,7-9,11,14,20,22,35H,5-6,10,12H2,1-2H3/t14-,20-,22+/m0/s1
InChIKeyWFMJMDBPTRNGAW-PRPYNDMISA-N
MW494.51 g/mol
LogP3.05
Rot. Bonds6

About (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile

(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile (PubChem CID 164920328) has the molecular formula C24H24F2N8O2 and a molecular weight of 494.51 g/mol. Its IUPAC name is (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile
PubChem CID164920328
Molecular FormulaC24H24F2N8O2
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile
SMILESCc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1C
InChIInChI=1S/C24H24F2N8O2/c1-14-10-32(13-27)6-5-20(14)34-15(2)23(30-31-34)16-7-21(24-18(26)9-29-33(24)11-16)36-22(12-35)19-4-3-17(25)8-28-19/h3-4,7-9,11,14,20,22,35H,5-6,10,12H2,1-2H3/t14-,20-,22+/m0/s1
InChIKeyWFMJMDBPTRNGAW-PRPYNDMISA-N
XLogP3.05
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile?
The IUPAC name of (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile (CID 164920328) is (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile is Cc1c(-c2cc(O[C@H](CO)c3ccc(F)cn3)c3c(F)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1C.
What is the InChIKey of (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile?
The InChIKey is WFMJMDBPTRNGAW-PRPYNDMISA-N. The full InChI is InChI=1S/C24H24F2N8O2/c1-14-10-32(13-27)6-5-20(14)34-15(2)23(30-31-34)16-7-21(24-18(26)9-29-33(24)11-16)36-22(12-35)19-4-3-17(25)8-28-19/h3-4,7-9,11,14,20,22,35H,5-6,10,12H2,1-2H3/t14-,20-,22+/m0/s1.
What are the key properties of (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile?
(3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile has a molecular weight of 494.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[3-fluoro-4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-methylpiperidine-1-carbonitrile is sourced from PubChem (CID 164920328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).