(3S,5R)-5-fluoro-1-[3-methyl-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

C21H31FN8 — CID 123133215

IUPAC(3S,5R)-5-fluoro-1-[3-methyl-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
SMILESCc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1C[C@@H](N)C[C@@H](F)C1
InChIInChI=1S/C21H31FN8/c1-12-3-4-17(26-21(12)30-10-14(22)5-15(23)11-30)20-16-6-18(13-7-25-29(2)9-13)24-8-19(16)27-28-20/h3-4,7,9,14-16,18-20,24,27-28H,5-6,8,10-11,23H2,1-2H3/t14-,15+,16?,18?,19?,20?/m1/s1
InChIKeyOVFSLNPKVJCMKP-MAWPMOHOSA-N
MW414.53 g/mol
LogP0.87
Rot. Bonds3

About (3S,5R)-5-fluoro-1-[3-methyl-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

(3S,5R)-5-fluoro-1-[3-methyl-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 123133215) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is (3S,5R)-5-fluoro-1-[3-methyl-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(3S,5R)-5-fluoro-1-[3-methyl-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 CID123133215
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name(3S,5R)-5-fluoro-1-[3-methyl-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
SMILESCc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1C[C@@H](N)C[C@@H](F)C1
InChIInChI=1S/C21H31FN8/c1-12-3-4-17(26-21(12)30-10-14(22)5-15(23)11-30)20-16-6-18(13-7-25-29(2)9-13)24-8-19(16)27-28-20/h3-4,7,9,14-16,18-20,24,27-28H,5-6,8,10-11,23H2,1-2H3/t14-,15+,16?,18?,19?,20?/m1/s1
InChIKeyOVFSLNPKVJCMKP-MAWPMOHOSA-N
XLogP0.87
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,5R)-5-fluoro-1-[3-methyl-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 (3S,5R)-5-fluoro-1-[3-methyl-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 (3S,5R)-5-fluoro-1-[3-methyl-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 123133215) is (3S,5R)-5-fluoro-1-[3-methyl-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 (3S,5R)-5-fluoro-1-[3-methyl-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 (3S,5R)-5-fluoro-1-[3-methyl-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 Cc1ccc(C2NNC3CNC(c4cnn(C)c4)CC32)nc1N1C[C@@H](N)C[C@@H](F)C1.
What is the InChIKey of (3S,5R)-5-fluoro-1-[3-methyl-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 OVFSLNPKVJCMKP-MAWPMOHOSA-N. The full InChI is InChI=1S/C21H31FN8/c1-12-3-4-17(26-21(12)30-10-14(22)5-15(23)11-30)20-16-6-18(13-7-25-29(2)9-13)24-8-19(16)27-28-20/h3-4,7,9,14-16,18-20,24,27-28H,5-6,8,10-11,23H2,1-2H3/t14-,15+,16?,18?,19?,20?/m1/s1.
What are the key properties of (3S,5R)-5-fluoro-1-[3-methyl-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?
(3S,5R)-5-fluoro-1-[3-methyl-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 414.53 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-fluoro-1-[3-methyl-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 123133215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).