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

C20H20BrFN8 — CID 71253860

IUPAC(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H20BrFN8/c1-29-8-11(6-25-29)17-5-14-18(7-24-17)27-28-19(14)16-3-2-15(21)20(26-16)30-9-12(22)4-13(23)10-30/h2-3,5-8,12-13H,4,9-10,23H2,1H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyZIEHPJPLHNKHPZ-OLZOCXBDSA-N
MW471.34 g/mol
LogP3.06
Rot. Bonds3

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

(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (PubChem CID 71253860) has the molecular formula C20H20BrFN8 and a molecular weight of 471.34 g/mol. Its IUPAC name is (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
PubChem CID71253860
Molecular FormulaC20H20BrFN8
Molecular Weight471.34 g/mol
Exact Mass470.10
IUPAC Name(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H20BrFN8/c1-29-8-11(6-25-29)17-5-14-18(7-24-17)27-28-19(14)16-3-2-15(21)20(26-16)30-9-12(22)4-13(23)10-30/h2-3,5-8,12-13H,4,9-10,23H2,1H3,(H,27,28)/t12-,13+/m1/s1
InChIKeyZIEHPJPLHNKHPZ-OLZOCXBDSA-N
XLogP3.06
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The IUPAC name of (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (CID 71253860) is (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The canonical SMILES for (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is Cn1cc(-c2cc3c(-c4ccc(Br)c(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The InChIKey is ZIEHPJPLHNKHPZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20BrFN8/c1-29-8-11(6-25-29)17-5-14-18(7-24-17)27-28-19(14)16-3-2-15(21)20(26-16)30-9-12(22)4-13(23)10-30/h2-3,5-8,12-13H,4,9-10,23H2,1H3,(H,27,28)/t12-,13+/m1/s1.
What are the key properties of (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine has a molecular weight of 471.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 71253860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).