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

C29H39F2N7O — CID 154584125

IUPACN-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-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(CN6CCCC6)cc5F)CC43)cc2)CC1
InChIInChI=1S/C29H39F2N7O/c1-36-10-12-38(13-11-36)21-6-4-20(5-7-21)29(39)33-28-22-16-25(32-17-26(22)34-35-28)27-23(30)14-19(15-24(27)31)18-37-8-2-3-9-37/h4-7,14-15,22,25-26,28,32,34-35H,2-3,8-13,16-18H2,1H3,(H,33,39)
InChIKeyORARMDMADBWMNG-UHFFFAOYSA-N
MW539.68 g/mol
LogP2.20
Rot. Bonds6

About N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 154584125) has the molecular formula C29H39F2N7O and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 CID154584125
Molecular FormulaC29H39F2N7O
Molecular Weight539.68 g/mol
Exact Mass539.32
IUPAC NameN-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-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(CN6CCCC6)cc5F)CC43)cc2)CC1
InChIInChI=1S/C29H39F2N7O/c1-36-10-12-38(13-11-36)21-6-4-20(5-7-21)29(39)33-28-22-16-25(32-17-26(22)34-35-28)27-23(30)14-19(15-24(27)31)18-37-8-2-3-9-37/h4-7,14-15,22,25-26,28,32,34-35H,2-3,8-13,16-18H2,1H3,(H,33,39)
InChIKeyORARMDMADBWMNG-UHFFFAOYSA-N
XLogP2.20
TPSA74.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 74394320
US9957264, Example 5-153
CID 146011863
N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 74398373
N-[5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-2-(2-methoxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 74398583
cis-(1S,2S)-2-[3-[4-(4,4-difluoropiperidine-1-carbonyl)-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403457
4-[4-oxo-5-(2,2,2-trifluoroethyl)-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,6]naphthyridin-7-yl]-N-phenylbenzamide
CID 145453007
US10280164, Example 2
CID 145995876
US10280164, Example 13
CID 145995887
US10435405, Example 140
CID 154584124
US10435405, Example 142
CID 154584126
US10435405, Example 143
CID 154584127
US10435405, Example 145
CID 154584128

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 154584125) is N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 CN1CCN(c2ccc(C(=O)NC3NNC4CNC(c5c(F)cc(CN6CCCC6)cc5F)CC43)cc2)CC1.
What is the InChIKey of N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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 ORARMDMADBWMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N7O/c1-36-10-12-38(13-11-36)21-6-4-20(5-7-21)29(39)33-28-22-16-25(32-17-26(22)34-35-28)27-23(30)14-19(15-24(27)31)18-37-8-2-3-9-37/h4-7,14-15,22,25-26,28,32,34-35H,2-3,8-13,16-18H2,1H3,(H,33,39).
What are the key properties of N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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 539.68 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-difluoro-4-(pyrrolidin-1-ylmethyl)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 154584125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).