N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C31H35F2N7O2 — CID 156869938

IUPACN-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC(c1cc(F)cc(F)c1)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)n[nH]c2cn1
InChIInChI=1S/C31H35F2N7O2/c1-19(20-13-21(32)15-22(33)14-20)27-17-26-29(18-34-27)37-38-30(26)36-31(41)25-4-3-24(40-9-7-39(2)8-10-40)16-28(25)35-23-5-11-42-12-6-23/h3-4,13-19,23,35H,5-12H2,1-2H3,(H2,36,37,38,41)
InChIKeyVVRPLPXESFSMPF-UHFFFAOYSA-N
MW575.66 g/mol
LogP4.98
Rot. Bonds7

About N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 156869938) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID156869938
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC NameN-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCC(c1cc(F)cc(F)c1)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)n[nH]c2cn1
InChIInChI=1S/C31H35F2N7O2/c1-19(20-13-21(32)15-22(33)14-20)27-17-26-29(18-34-27)37-38-30(26)36-31(41)25-4-3-24(40-9-7-39(2)8-10-40)16-28(25)35-23-5-11-42-12-6-23/h3-4,13-19,23,35H,5-12H2,1-2H3,(H2,36,37,38,41)
InChIKeyVVRPLPXESFSMPF-UHFFFAOYSA-N
XLogP4.98
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244209
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
CID 66737320
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
ethyl 4-[2-[[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)anilino]piperidine-1-carboxylate
CID 46244747
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 66736280
N-[5-[(3,5-difluorophenyl)-difluoromethyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 175413553
tert-butyl 3-[[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
CID 167435784
tert-butyl 3-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 167435622
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 156869938) is N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CC(c1cc(F)cc(F)c1)c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)n[nH]c2cn1.
What is the InChIKey of N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is VVRPLPXESFSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-19(20-13-21(32)15-22(33)14-20)27-17-26-29(18-34-27)37-38-30(26)36-31(41)25-4-3-24(40-9-7-39(2)8-10-40)16-28(25)35-23-5-11-42-12-6-23/h3-4,13-19,23,35H,5-12H2,1-2H3,(H2,36,37,38,41).
What are the key properties of N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 575.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3,5-difluorophenyl)ethyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 156869938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).