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

C32H36F2N6O4S — CID 59437076

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)C1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H36F2N6O4S/c1-39(2)23-7-11-40(12-8-23)24-3-5-27(30(18-24)35-22-9-13-44-14-10-22)32(41)36-31-28-19-25(4-6-29(28)37-38-31)45(42,43)26-16-20(33)15-21(34)17-26/h3-6,15-19,22-23,35H,7-14H2,1-2H3,(H2,36,37,38,41)
InChIKeyCNFLEQYUFKQYRW-UHFFFAOYSA-N
MW638.74 g/mol
LogP5.05
Rot. Bonds8

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 59437076) has the molecular formula C32H36F2N6O4S and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID59437076
Molecular FormulaC32H36F2N6O4S
Molecular Weight638.74 g/mol
Exact Mass638.25
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)C1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H36F2N6O4S/c1-39(2)23-7-11-40(12-8-23)24-3-5-27(30(18-24)35-22-9-13-44-14-10-22)32(41)36-31-28-19-25(4-6-29(28)37-38-31)45(42,43)26-16-20(33)15-21(34)17-26/h3-6,15-19,22-23,35H,7-14H2,1-2H3,(H2,36,37,38,41)
InChIKeyCNFLEQYUFKQYRW-UHFFFAOYSA-N
XLogP5.05
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide (CID 59437076) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide is CN(C)C1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is CNFLEQYUFKQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4S/c1-39(2)23-7-11-40(12-8-23)24-3-5-27(30(18-24)35-22-9-13-44-14-10-22)32(41)36-31-28-19-25(4-6-29(28)37-38-31)45(42,43)26-16-20(33)15-21(34)17-26/h3-6,15-19,22-23,35H,7-14H2,1-2H3,(H2,36,37,38,41).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[4-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 638.74 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 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-(dimethylamino)piperidin-1-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).