N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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

C28H39F2N7O — CID 154584124

IUPACN-[5-[2,6-difluoro-4-[(propan-2-ylamino)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
SMILESCC(C)NCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(F)c1
InChIInChI=1S/C28H39F2N7O/c1-17(2)31-15-18-12-22(29)26(23(30)13-18)24-14-21-25(16-32-24)34-35-27(21)33-28(38)19-4-6-20(7-5-19)37-10-8-36(3)9-11-37/h4-7,12-13,17,21,24-25,27,31-32,34-35H,8-11,14-16H2,1-3H3,(H,33,38)
InChIKeyWZPOCCVHNIZZOT-UHFFFAOYSA-N
MW527.66 g/mol
LogP2.10
Rot. Bonds7

About N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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-[(propan-2-ylamino)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 154584124) has the molecular formula C28H39F2N7O and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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-[(propan-2-ylamino)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 CID154584124
Molecular FormulaC28H39F2N7O
Molecular Weight527.66 g/mol
Exact Mass527.32
IUPAC NameN-[5-[2,6-difluoro-4-[(propan-2-ylamino)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
SMILESCC(C)NCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(F)c1
InChIInChI=1S/C28H39F2N7O/c1-17(2)31-15-18-12-22(29)26(23(30)13-18)24-14-21-25(16-32-24)34-35-27(21)33-28(38)19-4-6-20(7-5-19)37-10-8-36(3)9-11-37/h4-7,12-13,17,21,24-25,27,31-32,34-35H,8-11,14-16H2,1-3H3,(H,33,38)
InChIKeyWZPOCCVHNIZZOT-UHFFFAOYSA-N
XLogP2.10
TPSA83.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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-[(propan-2-ylamino)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-[(propan-2-ylamino)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 154584124) is N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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-[(propan-2-ylamino)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-[(propan-2-ylamino)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 CC(C)NCc1cc(F)c(C2CC3C(CN2)NNC3NC(=O)c2ccc(N3CCN(C)CC3)cc2)c(F)c1.
What is the InChIKey of N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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 WZPOCCVHNIZZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N7O/c1-17(2)31-15-18-12-22(29)26(23(30)13-18)24-14-21-25(16-32-24)34-35-27(21)33-28(38)19-4-6-20(7-5-19)37-10-8-36(3)9-11-37/h4-7,12-13,17,21,24-25,27,31-32,34-35H,8-11,14-16H2,1-3H3,(H,33,38).
What are the key properties of N-[5-[2,6-difluoro-4-[(propan-2-ylamino)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-[(propan-2-ylamino)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 527.66 g/mol, XLogP of 2.10, 7 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-[(propan-2-ylamino)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 154584124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).