(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine

C20H29FN8 — CID 123133218

IUPAC(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C20H29FN8/c1-28-9-12(7-24-28)17-6-15-18(8-23-17)26-27-20(15)16-3-2-4-19(25-16)29-10-13(21)5-14(22)11-29/h2-4,7,9,13-15,17-18,20,23,26-27H,5-6,8,10-11,22H2,1H3/t13-,14-,15?,17?,18?,20?/m1/s1
InChIKeyQMISXITTWCUPIX-IKVLMQQVSA-N
MW400.51 g/mol
LogP0.56
Rot. Bonds3

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

(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (PubChem CID 123133218) has the molecular formula C20H29FN8 and a molecular weight of 400.51 g/mol. Its IUPAC name is (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
PubChem CID123133218
Molecular FormulaC20H29FN8
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@H](N)C[C@@H](F)C3)n2)cn1
InChIInChI=1S/C20H29FN8/c1-28-9-12(7-24-28)17-6-15-18(8-23-17)26-27-20(15)16-3-2-4-19(25-16)29-10-13(21)5-14(22)11-29/h2-4,7,9,13-15,17-18,20,23,26-27H,5-6,8,10-11,22H2,1H3/t13-,14-,15?,17?,18?,20?/m1/s1
InChIKeyQMISXITTWCUPIX-IKVLMQQVSA-N
XLogP0.56
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The IUPAC name of (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (CID 123133218) is (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine.
What is the SMILES notation for (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The canonical SMILES for (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine is Cn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@H](N)C[C@@H](F)C3)n2)cn1.
What is the InChIKey of (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The InChIKey is QMISXITTWCUPIX-IKVLMQQVSA-N. The full InChI is InChI=1S/C20H29FN8/c1-28-9-12(7-24-28)17-6-15-18(8-23-17)26-27-20(15)16-3-2-4-19(25-16)29-10-13(21)5-14(22)11-29/h2-4,7,9,13-15,17-18,20,23,26-27H,5-6,8,10-11,22H2,1H3/t13-,14-,15?,17?,18?,20?/m1/s1.
What are the key properties of (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
(3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine has a molecular weight of 400.51 g/mol, XLogP of 0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-fluoro-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 123133218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).