N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide

C31H32F2N6O5S — CID 66737320

IUPACN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC(=O)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H32F2N6O5S/c1-38-8-10-39(11-9-38)22-2-4-25(28(17-22)34-30(40)19-6-12-44-13-7-19)31(41)35-29-26-18-23(3-5-27(26)36-37-29)45(42,43)24-15-20(32)14-21(33)16-24/h2-5,14-19H,6-13H2,1H3,(H,34,40)(H2,35,36,37,41)
InChIKeyRDHKIONXHJKZOD-UHFFFAOYSA-N
MW638.70 g/mol
LogP4.04
Rot. Bonds7

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide (PubChem CID 66737320) has the molecular formula C31H32F2N6O5S and a molecular weight of 638.70 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
PubChem CID66737320
Molecular FormulaC31H32F2N6O5S
Molecular Weight638.70 g/mol
Exact Mass638.21
IUPAC NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC(=O)C3CCOCC3)c2)CC1
InChIInChI=1S/C31H32F2N6O5S/c1-38-8-10-39(11-9-38)22-2-4-25(28(17-22)34-30(40)19-6-12-44-13-7-19)31(41)35-29-26-18-23(3-5-27(26)36-37-29)45(42,43)24-15-20(32)14-21(33)16-24/h2-5,14-19H,6-13H2,1H3,(H,34,40)(H2,35,36,37,41)
InChIKeyRDHKIONXHJKZOD-UHFFFAOYSA-N
XLogP4.04
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.70
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(4-propylpiperazin-1-yl)benzamide
CID 66736367
2-benzamido-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736337
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
CID 66736880
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)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
CID 59437089
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 66737660
2-(cyclopropanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67203428
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(piperidin-1-ylmethyl)benzamide
CID 59437058
(1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 90269250
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide (CID 66737320) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC(=O)C3CCOCC3)c2)CC1.
What is the InChIKey of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide?
The InChIKey is RDHKIONXHJKZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O5S/c1-38-8-10-39(11-9-38)22-2-4-25(28(17-22)34-30(40)19-6-12-44-13-7-19)31(41)35-29-26-18-23(3-5-27(26)36-37-29)45(42,43)24-15-20(32)14-21(33)16-24/h2-5,14-19H,6-13H2,1H3,(H,34,40)(H2,35,36,37,41).
What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide?
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide has a molecular weight of 638.70 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 66737320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).