(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine

C21H31FN8 — CID 123133148

IUPAC(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C21H31FN8/c1-2-30-10-13(8-25-30)18-7-16-19(9-24-18)27-28-21(16)17-4-3-5-20(26-17)29-11-14(22)6-15(23)12-29/h3-5,8,10,14-16,18-19,21,24,27-28H,2,6-7,9,11-12,23H2,1H3/t14-,15+,16?,18?,19?,21?/m1/s1
InChIKeyZIXOGEZJWJHFOW-QHYWPDLZSA-N
MW414.53 g/mol
LogP1.04
Rot. Bonds4

About (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine

(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (PubChem CID 123133148) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
PubChem CID123133148
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C21H31FN8/c1-2-30-10-13(8-25-30)18-7-16-19(9-24-18)27-28-21(16)17-4-3-5-20(26-17)29-11-14(22)6-15(23)12-29/h3-5,8,10,14-16,18-19,21,24,27-28H,2,6-7,9,11-12,23H2,1H3/t14-,15+,16?,18?,19?,21?/m1/s1
InChIKeyZIXOGEZJWJHFOW-QHYWPDLZSA-N
XLogP1.04
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-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-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The IUPAC name of (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine (CID 123133148) is (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The canonical SMILES for (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H](N)C[C@@H](F)C3)n2)cn1.
What is the InChIKey of (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
The InChIKey is ZIXOGEZJWJHFOW-QHYWPDLZSA-N. The full InChI is InChI=1S/C21H31FN8/c1-2-30-10-13(8-25-30)18-7-16-19(9-24-18)27-28-21(16)17-4-3-5-20(26-17)29-11-14(22)6-15(23)12-29/h3-5,8,10,14-16,18-19,21,24,27-28H,2,6-7,9,11-12,23H2,1H3/t14-,15+,16?,18?,19?,21?/m1/s1.
What are the key properties of (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine?
(3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine has a molecular weight of 414.53 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 123133148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).