N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

C31H33F2N5O5S — CID 66737558

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCC1(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CCNCC1
InChIInChI=1S/C31H33F2N5O5S/c1-31(8-10-34-11-9-31)43-22-2-4-25(28(17-22)35-21-6-12-42-13-7-21)30(39)36-29-26-18-23(3-5-27(26)37-38-29)44(40,41)24-15-19(32)14-20(33)16-24/h2-5,14-18,21,34-35H,6-13H2,1H3,(H2,36,37,38,39)
InChIKeyONLGLZAPMIIEKD-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.04
Rot. Bonds8

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (PubChem CID 66737558) has the molecular formula C31H33F2N5O5S and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
PubChem CID66737558
Molecular FormulaC31H33F2N5O5S
Molecular Weight625.70 g/mol
Exact Mass625.22
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
SMILESCC1(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CCNCC1
InChIInChI=1S/C31H33F2N5O5S/c1-31(8-10-34-11-9-31)43-22-2-4-25(28(17-22)35-21-6-12-42-13-7-21)30(39)36-29-26-18-23(3-5-27(26)37-38-29)44(40,41)24-15-19(32)14-20(33)16-24/h2-5,14-18,21,34-35H,6-13H2,1H3,(H2,36,37,38,39)
InChIKeyONLGLZAPMIIEKD-UHFFFAOYSA-N
XLogP5.04
TPSA134.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide
CID 66736062
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(piperidin-1-ylmethyl)benzamide
CID 59437058
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
CID 59437089
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-morpholin-4-yl-2-(oxan-4-ylamino)benzamide
CID 66736280
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-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
CID 162486097
N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-[2-(dimethylamino)ethoxy]-2-(oxan-4-ylamino)benzamide
CID 67009372
2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736843
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2,4-bis(oxan-4-ylamino)benzamide
CID 142797101

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide (CID 66737558) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is CC1(Oc2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CCNCC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
The InChIKey is ONLGLZAPMIIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O5S/c1-31(8-10-34-11-9-31)43-22-2-4-25(28(17-22)35-21-6-12-42-13-7-21)30(39)36-29-26-18-23(3-5-27(26)37-38-29)44(40,41)24-15-19(32)14-20(33)16-24/h2-5,14-18,21,34-35H,6-13H2,1H3,(H2,36,37,38,39).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide has a molecular weight of 625.70 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperidin-4-yl)oxy-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 66737558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).