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

C29H39F2N7O2 — CID 154584127

IUPACN-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC1CN(Cc2cc(F)c(C3CC4C(CN3)NNC4NC(=O)c3ccc(N4CCN(C)CC4)cc3)c(F)c2)C1
InChIInChI=1S/C29H39F2N7O2/c1-36-7-9-38(10-8-36)20-5-3-19(4-6-20)29(39)33-28-22-13-25(32-14-26(22)34-35-28)27-23(30)11-18(12-24(27)31)15-37-16-21(17-37)40-2/h3-6,11-12,21-22,25-26,28,32,34-35H,7-10,13-17H2,1-2H3,(H,33,39)
InChIKeyQKJLIQNIHPQIGK-UHFFFAOYSA-N
MW555.67 g/mol
LogP1.43
Rot. Bonds7

About N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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 154584127) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID154584127
Molecular FormulaC29H39F2N7O2
Molecular Weight555.67 g/mol
Exact Mass555.31
IUPAC NameN-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOC1CN(Cc2cc(F)c(C3CC4C(CN3)NNC4NC(=O)c3ccc(N4CCN(C)CC4)cc3)c(F)c2)C1
InChIInChI=1S/C29H39F2N7O2/c1-36-7-9-38(10-8-36)20-5-3-19(4-6-20)29(39)33-28-22-13-25(32-14-26(22)34-35-28)27-23(30)11-18(12-24(27)31)15-37-16-21(17-37)40-2/h3-6,11-12,21-22,25-26,28,32,34-35H,7-10,13-17H2,1-2H3,(H,33,39)
InChIKeyQKJLIQNIHPQIGK-UHFFFAOYSA-N
XLogP1.43
TPSA84.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 154584127) is N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COC1CN(Cc2cc(F)c(C3CC4C(CN3)NNC4NC(=O)c3ccc(N4CCN(C)CC4)cc3)c(F)c2)C1.
What is the InChIKey of N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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 QKJLIQNIHPQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-36-7-9-38(10-8-36)20-5-3-19(4-6-20)29(39)33-28-22-13-25(32-14-26(22)34-35-28)27-23(30)11-18(12-24(27)31)15-37-16-21(17-37)40-2/h3-6,11-12,21-22,25-26,28,32,34-35H,7-10,13-17H2,1-2H3,(H,33,39).
What are the key properties of N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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 555.67 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-difluoro-4-[(3-methoxyazetidin-1-yl)methyl]phenyl]-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 154584127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).