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

C22H30FN7 — CID 123132997

IUPAC(4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)CC1
InChIInChI=1S/C22H30FN7/c23-17-6-2-1-5-15(17)22-16-10-18(26-12-19(16)28-29-22)20-11-25-13-21(27-20)30-8-3-4-14(24)7-9-30/h1-2,5-6,11,13-14,16,18-19,22,26,28-29H,3-4,7-10,12,24H2/t14-,16?,18?,19?,22?/m0/s1
InChIKeyLROCXHKIMDBPEW-NZXUDQJZSA-N
MW411.53 g/mol
LogP1.80
Rot. Bonds3

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

(4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine (PubChem CID 123132997) has the molecular formula C22H30FN7 and a molecular weight of 411.53 g/mol. Its IUPAC name is (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine
PubChem CID123132997
Molecular FormulaC22H30FN7
Molecular Weight411.53 g/mol
Exact Mass411.25
IUPAC Name(4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine
SMILESN[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)CC1
InChIInChI=1S/C22H30FN7/c23-17-6-2-1-5-15(17)22-16-10-18(26-12-19(16)28-29-22)20-11-25-13-21(27-20)30-8-3-4-14(24)7-9-30/h1-2,5-6,11,13-14,16,18-19,22,26,28-29H,3-4,7-10,12,24H2/t14-,16?,18?,19?,22?/m0/s1
InChIKeyLROCXHKIMDBPEW-NZXUDQJZSA-N
XLogP1.80
TPSA91.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

VK-19911
CID 9797240
N-cyclohexyl-2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 809399
5-(1-ethylpyrazol-4-yl)-3-[6-[5-(trifluoromethyl)-1,4-diazepan-1-yl]-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054546
5-(5-fluoro-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054551
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054555
3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054577
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
5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054593
1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]azepan-4-amine
CID 78054610
3-(6-piperazin-1-yl-2-pyridinyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054636
5-(6-fluoro-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054707
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054876

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine?
The IUPAC name of (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine (CID 123132997) is (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine.
What is the SMILES notation for (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine?
The canonical SMILES for (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine is N[C@H]1CCCN(c2cncc(C3CC4C(CN3)NNC4c3ccccc3F)n2)CC1.
What is the InChIKey of (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine?
The InChIKey is LROCXHKIMDBPEW-NZXUDQJZSA-N. The full InChI is InChI=1S/C22H30FN7/c23-17-6-2-1-5-15(17)22-16-10-18(26-12-19(16)28-29-22)20-11-25-13-21(27-20)30-8-3-4-14(24)7-9-30/h1-2,5-6,11,13-14,16,18-19,22,26,28-29H,3-4,7-10,12,24H2/t14-,16?,18?,19?,22?/m0/s1.
What are the key properties of (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine?
(4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine has a molecular weight of 411.53 g/mol, XLogP of 1.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazin-2-yl]azepan-4-amine is sourced from PubChem (CID 123132997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).