(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile

C23H19ClF4N8O2 — CID 164920459

IUPAC(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
SMILESCc1c(-c2cc(O[C@@H](c3ccc(F)cn3)C(F)(F)F)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O
InChIInChI=1S/C23H19ClF4N8O2/c1-12-20(32-33-36(12)17-4-5-34(11-29)10-18(17)37)13-6-19(21-15(24)8-31-35(21)9-13)38-22(23(26,27)28)16-3-2-14(25)7-30-16/h2-3,6-9,17-18,22,37H,4-5,10H2,1H3/t17-,18-,22-/m0/s1
InChIKeyIJBUCRJLLBKSBB-SPEDKVCISA-N
MW550.90 g/mol
LogP3.86
Rot. Bonds5

About (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile

(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (PubChem CID 164920459) has the molecular formula C23H19ClF4N8O2 and a molecular weight of 550.90 g/mol. Its IUPAC name is (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
PubChem CID164920459
Molecular FormulaC23H19ClF4N8O2
Molecular Weight550.90 g/mol
Exact Mass550.13
IUPAC Name(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile
SMILESCc1c(-c2cc(O[C@@H](c3ccc(F)cn3)C(F)(F)F)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O
InChIInChI=1S/C23H19ClF4N8O2/c1-12-20(32-33-36(12)17-4-5-34(11-29)10-18(17)37)13-6-19(21-15(24)8-31-35(21)9-13)38-22(23(26,27)28)16-3-2-14(25)7-30-16/h2-3,6-9,17-18,22,37H,4-5,10H2,1H3/t17-,18-,22-/m0/s1
InChIKeyIJBUCRJLLBKSBB-SPEDKVCISA-N
XLogP3.86
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.90
LogP ≤ 53.86
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-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?
The IUPAC name of (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile (CID 164920459) is (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is Cc1c(-c2cc(O[C@@H](c3ccc(F)cn3)C(F)(F)F)c3c(Cl)cnn3c2)nnn1[C@H]1CCN(C#N)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?
The InChIKey is IJBUCRJLLBKSBB-SPEDKVCISA-N. The full InChI is InChI=1S/C23H19ClF4N8O2/c1-12-20(32-33-36(12)17-4-5-34(11-29)10-18(17)37)13-6-19(21-15(24)8-31-35(21)9-13)38-22(23(26,27)28)16-3-2-14(25)7-30-16/h2-3,6-9,17-18,22,37H,4-5,10H2,1H3/t17-,18-,22-/m0/s1.
What are the key properties of (3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile?
(3S,4S)-4-[4-[3-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile has a molecular weight of 550.90 g/mol, XLogP of 3.86, 5 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-chloro-4-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidine-1-carbonitrile is sourced from PubChem (CID 164920459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).