(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine

C21H22BrFN8 — CID 71255034

IUPAC(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C21H22BrFN8/c1-2-31-9-12(7-26-31)18-6-15-19(8-25-18)28-29-20(15)17-4-3-16(22)21(27-17)30-10-13(23)5-14(24)11-30/h3-4,6-9,13-14H,2,5,10-11,24H2,1H3,(H,28,29)/t13-,14-/m1/s1
InChIKeyBHBWYOGZMWLUSZ-ZIAGYGMSSA-N
MW485.37 g/mol
LogP3.54
Rot. Bonds4

About (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine

(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (PubChem CID 71255034) has the molecular formula C21H22BrFN8 and a molecular weight of 485.37 g/mol. Its IUPAC name is (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
PubChem CID71255034
Molecular FormulaC21H22BrFN8
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C21H22BrFN8/c1-2-31-9-12(7-26-31)18-6-15-19(8-25-18)28-29-20(15)17-4-3-16(22)21(27-17)30-10-13(23)5-14(24)11-30/h3-4,6-9,13-14H,2,5,10-11,24H2,1H3,(H,28,29)/t13-,14-/m1/s1
InChIKeyBHBWYOGZMWLUSZ-ZIAGYGMSSA-N
XLogP3.54
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine with MolForge

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Related Compounds

CID 118023034
CID 118023034
CID 89914568
CID 89914568
CID 86278566
CID 86278566
CID 89914090
CID 89914090
CID 46899553
CID 46899553
CID 58266791
CID 58266791
CID 67959736
CID 67959736
CID 71253342
CID 71253342
CID 71253383
CID 71253383
CID 71253391
CID 71253391
CID 71253517
CID 71253517
CID 71253554
CID 71253554

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The IUPAC name of (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (CID 71255034) is (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.
What is the SMILES notation for (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The canonical SMILES for (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is CCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The InChIKey is BHBWYOGZMWLUSZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H22BrFN8/c1-2-31-9-12(7-26-31)18-6-15-19(8-25-18)28-29-20(15)17-4-3-16(22)21(27-17)30-10-13(23)5-14(24)11-30/h3-4,6-9,13-14H,2,5,10-11,24H2,1H3,(H,28,29)/t13-,14-/m1/s1.
What are the key properties of (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine has a molecular weight of 485.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 71255034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).