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

C28H37F2N7O — CID 154584126

IUPACN-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CN6CCC6)cc5F)CC43)cc2)CC1
InChIInChI=1S/C28H37F2N7O/c1-35-9-11-37(12-10-35)20-5-3-19(4-6-20)28(38)32-27-21-15-24(31-16-25(21)33-34-27)26-22(29)13-18(14-23(26)30)17-36-7-2-8-36/h3-6,13-14,21,24-25,27,31,33-34H,2,7-12,15-17H2,1H3,(H,32,38)
InChIKeyKZOIUDWPUMFNIK-UHFFFAOYSA-N
MW525.65 g/mol
LogP1.81
Rot. Bonds6

About N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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 154584126) has the molecular formula C28H37F2N7O and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584126
Molecular FormulaC28H37F2N7O
Molecular Weight525.65 g/mol
Exact Mass525.30
IUPAC NameN-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CN6CCC6)cc5F)CC43)cc2)CC1
InChIInChI=1S/C28H37F2N7O/c1-35-9-11-37(12-10-35)20-5-3-19(4-6-20)28(38)32-27-21-15-24(31-16-25(21)33-34-27)26-22(29)13-18(14-23(26)30)17-36-7-2-8-36/h3-6,13-14,21,24-25,27,31,33-34H,2,7-12,15-17H2,1H3,(H,32,38)
InChIKeyKZOIUDWPUMFNIK-UHFFFAOYSA-N
XLogP1.81
TPSA74.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 154584126) is N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CN6CCC6)cc5F)CC43)cc2)CC1.
What is the InChIKey of N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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 KZOIUDWPUMFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2N7O/c1-35-9-11-37(12-10-35)20-5-3-19(4-6-20)28(38)32-27-21-15-24(31-16-25(21)33-34-27)26-22(29)13-18(14-23(26)30)17-36-7-2-8-36/h3-6,13-14,21,24-25,27,31,33-34H,2,7-12,15-17H2,1H3,(H,32,38).
What are the key properties of N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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 525.65 g/mol, XLogP of 1.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(azetidin-1-ylmethyl)-2,6-difluorophenyl]-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 154584126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).