5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C21H31FN8 — CID 123133213

IUPAC5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESC[C@H]1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1
InChIInChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3/t14-,16?,18?,19?,21?/m0/s1
InChIKeyYZSAUBVLTJUUCC-XCOMUYQPSA-N
MW414.53 g/mol
LogP0.91
Rot. Bonds5

About 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 123133213) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID123133213
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESC[C@H]1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1
InChIInChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3/t14-,16?,18?,19?,21?/m0/s1
InChIKeyYZSAUBVLTJUUCC-XCOMUYQPSA-N
XLogP0.91
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 123133213) is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is C[C@H]1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1.
What is the InChIKey of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is YZSAUBVLTJUUCC-XCOMUYQPSA-N. The full InChI is InChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3/t14-,16?,18?,19?,21?/m0/s1.
What are the key properties of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 414.53 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 123133213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).