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

C26H35F2N7O — CID 154584128

IUPACN-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2cccc(N3CCN(C)CC3)c2)c(F)c1
InChIInChI=1S/C26H35F2N7O/c1-29-14-16-10-20(27)24(21(28)11-16)22-13-19-23(15-30-22)32-33-25(19)31-26(36)17-4-3-5-18(12-17)35-8-6-34(2)7-9-35/h3-5,10-12,19,22-23,25,29-30,32-33H,6-9,13-15H2,1-2H3,(H,31,36)
InChIKeyNOJLGYGOQIGCNY-UHFFFAOYSA-N
MW499.61 g/mol
LogP1.32
Rot. Bonds6

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

N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 154584128) has the molecular formula C26H35F2N7O and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584128
Molecular FormulaC26H35F2N7O
Molecular Weight499.61 g/mol
Exact Mass499.29
IUPAC NameN-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2cccc(N3CCN(C)CC3)c2)c(F)c1
InChIInChI=1S/C26H35F2N7O/c1-29-14-16-10-20(27)24(21(28)11-16)22-13-19-23(15-30-22)32-33-25(19)31-26(36)17-4-3-5-18(12-17)35-8-6-34(2)7-9-35/h3-5,10-12,19,22-23,25,29-30,32-33H,6-9,13-15H2,1-2H3,(H,31,36)
InChIKeyNOJLGYGOQIGCNY-UHFFFAOYSA-N
XLogP1.32
TPSA83.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide (CID 154584128) is N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is CNCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2cccc(N3CCN(C)CC3)c2)c(F)c1.
What is the InChIKey of N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is NOJLGYGOQIGCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N7O/c1-29-14-16-10-20(27)24(21(28)11-16)22-13-19-23(15-30-22)32-33-25(19)31-26(36)17-4-3-5-18(12-17)35-8-6-34(2)7-9-35/h3-5,10-12,19,22-23,25,29-30,32-33H,6-9,13-15H2,1-2H3,(H,31,36).
What are the key properties of N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide?
N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 499.61 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-difluoro-4-(methylaminomethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 154584128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).