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

C22H29FN6 — CID 123132998

IUPAC(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1
InChIInChI=1S/C22H29FN6/c23-19-6-2-1-5-17(19)22-18-9-20(26-12-21(18)27-28-22)14-8-16(11-25-10-14)29-7-3-4-15(24)13-29/h1-2,5-6,8,10-11,15,18,20-22,26-28H,3-4,7,9,12-13,24H2/t15-,18?,20?,21?,22?/m0/s1
InChIKeyXCVUAELNEPITIP-SWOOVLCTSA-N
MW396.51 g/mol
LogP2.02
Rot. Bonds3

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

(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine (PubChem CID 123132998) has the molecular formula C22H29FN6 and a molecular weight of 396.51 g/mol. Its IUPAC name is (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
PubChem CID123132998
Molecular FormulaC22H29FN6
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1
InChIInChI=1S/C22H29FN6/c23-19-6-2-1-5-17(19)22-18-9-20(26-12-21(18)27-28-22)14-8-16(11-25-10-14)29-7-3-4-15(24)13-29/h1-2,5-6,8,10-11,15,18,20-22,26-28H,3-4,7,9,12-13,24H2/t15-,18?,20?,21?,22?/m0/s1
InChIKeyXCVUAELNEPITIP-SWOOVLCTSA-N
XLogP2.02
TPSA78.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-4-yl]methanamine
CID 78054696
(3R)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-amine
CID 123133080
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 123133101
(3S)-1-[3-methyl-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 123133106
1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
CID 78054581
2-[(3R)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 123133038
(3R)-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]piperidin-3-amine
CID 123133183
(3S)-1-[3-ethenyl-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 123133164
3-(2-fluorophenyl)-5-[4-(piperidin-4-ylmethoxy)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123132983
5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 138961900
3,5-dipyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054676
(3S)-1-(5-methoxy-3-pyridinyl)piperidin-3-amine
CID 69206304

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine?
The IUPAC name of (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine (CID 123132998) is (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine is N[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)c2)C1.
What is the InChIKey of (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine?
The InChIKey is XCVUAELNEPITIP-SWOOVLCTSA-N. The full InChI is InChI=1S/C22H29FN6/c23-19-6-2-1-5-17(19)22-18-9-20(26-12-21(18)27-28-22)14-8-16(11-25-10-14)29-7-3-4-15(24)13-29/h1-2,5-6,8,10-11,15,18,20-22,26-28H,3-4,7,9,12-13,24H2/t15-,18?,20?,21?,22?/m0/s1.
What are the key properties of (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine?
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine has a molecular weight of 396.51 g/mol, XLogP of 2.02, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 123132998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).