N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H33FN6O — CID 154584135

IUPACN-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cccc(F)c1C1CC2C(CN1)NNC2NC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C25H33FN6O/c1-16-4-3-5-20(26)23(16)21-14-19-22(15-27-21)29-30-24(19)28-25(33)17-6-8-18(9-7-17)32-12-10-31(2)11-13-32/h3-9,19,21-22,24,27,29-30H,10-15H2,1-2H3,(H,28,33)
InChIKeyHVJNDANWAOMZFR-UHFFFAOYSA-N
MW452.58 g/mol
LogP1.77
Rot. Bonds4

About N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 154584135) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584135
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC NameN-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cccc(F)c1C1CC2C(CN1)NNC2NC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C25H33FN6O/c1-16-4-3-5-20(26)23(16)21-14-19-22(15-27-21)29-30-24(19)28-25(33)17-6-8-18(9-7-17)32-12-10-31(2)11-13-32/h3-9,19,21-22,24,27,29-30H,10-15H2,1-2H3,(H,28,33)
InChIKeyHVJNDANWAOMZFR-UHFFFAOYSA-N
XLogP1.77
TPSA71.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 154584135) is N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is Cc1cccc(F)c1C1CC2C(CN1)NNC2NC(=O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HVJNDANWAOMZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-16-4-3-5-20(26)23(16)21-14-19-22(15-27-21)29-30-24(19)28-25(33)17-6-8-18(9-7-17)32-12-10-31(2)11-13-32/h3-9,19,21-22,24,27,29-30H,10-15H2,1-2H3,(H,28,33).
What are the key properties of N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 452.58 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-6-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154584135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).