(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride

C22H24Cl2FN7O3 — CID 175872881

IUPAC(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride
SMILESCc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C22H23ClFN7O3.ClH/c1-12-21(28-29-31(12)17-4-5-25-9-18(17)33)13-6-19(22-15(23)8-27-30(22)10-13)34-20(11-32)16-3-2-14(24)7-26-16;/h2-3,6-8,10,17-18,20,25,32-33H,4-5,9,11H2,1H3;1H/t17-,18-,20?;/m1./s1
InChIKeyDUJBQYLAYKCOIQ-YOCDONDMSA-N
MW524.38 g/mol
LogP2.52
Rot. Bonds6

About (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride

(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride (PubChem CID 175872881) has the molecular formula C22H24Cl2FN7O3 and a molecular weight of 524.38 g/mol. Its IUPAC name is (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride
PubChem CID175872881
Molecular FormulaC22H24Cl2FN7O3
Molecular Weight524.38 g/mol
Exact Mass523.13
IUPAC Name(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride
SMILESCc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCNC[C@H]1O.Cl
InChIInChI=1S/C22H23ClFN7O3.ClH/c1-12-21(28-29-31(12)17-4-5-25-9-18(17)33)13-6-19(22-15(23)8-27-30(22)10-13)34-20(11-32)16-3-2-14(24)7-26-16;/h2-3,6-8,10,17-18,20,25,32-33H,4-5,9,11H2,1H3;1H/t17-,18-,20?;/m1./s1
InChIKeyDUJBQYLAYKCOIQ-YOCDONDMSA-N
XLogP2.52
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride?
The IUPAC name of (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride (CID 175872881) is (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride is Cc1c(-c2cc(OC(CO)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1[C@@H]1CCNC[C@H]1O.Cl.
What is the InChIKey of (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride?
The InChIKey is DUJBQYLAYKCOIQ-YOCDONDMSA-N. The full InChI is InChI=1S/C22H23ClFN7O3.ClH/c1-12-21(28-29-31(12)17-4-5-25-9-18(17)33)13-6-19(22-15(23)8-27-30(22)10-13)34-20(11-32)16-3-2-14(24)7-26-16;/h2-3,6-8,10,17-18,20,25,32-33H,4-5,9,11H2,1H3;1H/t17-,18-,20?;/m1./s1.
What are the key properties of (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride?
(3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride has a molecular weight of 524.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidin-3-ol;hydrochloride is sourced from PubChem (CID 175872881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).