(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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine

C22H33FN8 — CID 123133216

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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2ccc(C)c(N3C[C@@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C22H33FN8/c1-3-31-10-14(8-26-31)19-7-17-20(9-25-19)28-29-21(17)18-5-4-13(2)22(27-18)30-11-15(23)6-16(24)12-30/h4-5,8,10,15-17,19-21,25,28-29H,3,6-7,9,11-12,24H2,1-2H3/t15-,16+,17?,19?,20?,21?/m1/s1
InChIKeyPIMDQBSJGGLGHQ-ZGFULDMRSA-N
MW428.56 g/mol
LogP1.35
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]-3-methyl-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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine (PubChem CID 123133216) has the molecular formula C22H33FN8 and a molecular weight of 428.56 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]-3-methyl-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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine
PubChem CID123133216
Molecular FormulaC22H33FN8
Molecular Weight428.56 g/mol
Exact Mass428.28
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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2ccc(C)c(N3C[C@@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C22H33FN8/c1-3-31-10-14(8-26-31)19-7-17-20(9-25-19)28-29-21(17)18-5-4-13(2)22(27-18)30-11-15(23)6-16(24)12-30/h4-5,8,10,15-17,19-21,25,28-29H,3,6-7,9,11-12,24H2,1-2H3/t15-,16+,17?,19?,20?,21?/m1/s1
InChIKeyPIMDQBSJGGLGHQ-ZGFULDMRSA-N
XLogP1.35
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.35
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]-3-methyl-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]-3-methyl-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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine (CID 123133216) 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]-3-methyl-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]-3-methyl-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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine is CCn1cc(C2CC3C(CN2)NNC3c2ccc(C)c(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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine?
The InChIKey is PIMDQBSJGGLGHQ-ZGFULDMRSA-N. The full InChI is InChI=1S/C22H33FN8/c1-3-31-10-14(8-26-31)19-7-17-20(9-25-19)28-29-21(17)18-5-4-13(2)22(27-18)30-11-15(23)6-16(24)12-30/h4-5,8,10,15-17,19-21,25,28-29H,3,6-7,9,11-12,24H2,1-2H3/t15-,16+,17?,19?,20?,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]-3-methyl-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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine has a molecular weight of 428.56 g/mol, XLogP of 1.35, 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]-3-methyl-2-pyridinyl]-5-fluoropiperidin-3-amine is sourced from PubChem (CID 123133216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).