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

C31H34F2N6O4S — CID 59437089

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(N(C)c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C31H34F2N6O4S/c1-38-10-7-23(18-38)39(2)22-3-5-26(29(16-22)34-21-8-11-43-12-9-21)31(40)35-30-27-17-24(4-6-28(27)36-37-30)44(41,42)25-14-19(32)13-20(33)15-25/h3-6,13-17,21,23,34H,7-12,18H2,1-2H3,(H2,35,36,37,40)
InChIKeyZRMQYTMKNMTINQ-UHFFFAOYSA-N
MW624.71 g/mol
LogP4.66
Rot. Bonds8

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide (PubChem CID 59437089) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
PubChem CID59437089
Molecular FormulaC31H34F2N6O4S
Molecular Weight624.71 g/mol
Exact Mass624.23
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(N(C)c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C31H34F2N6O4S/c1-38-10-7-23(18-38)39(2)22-3-5-26(29(16-22)34-21-8-11-43-12-9-21)31(40)35-30-27-17-24(4-6-28(27)36-37-30)44(41,42)25-14-19(32)13-20(33)15-25/h3-6,13-17,21,23,34H,7-12,18H2,1-2H3,(H2,35,36,37,40)
InChIKeyZRMQYTMKNMTINQ-UHFFFAOYSA-N
XLogP4.66
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide (CID 59437089) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide is CN1CCC(N(C)c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide?
The InChIKey is ZRMQYTMKNMTINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-38-10-7-23(18-38)39(2)22-3-5-26(29(16-22)34-21-8-11-43-12-9-21)31(40)35-30-27-17-24(4-6-28(27)36-37-30)44(41,42)25-14-19(32)13-20(33)15-25/h3-6,13-17,21,23,34H,7-12,18H2,1-2H3,(H2,35,36,37,40).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide has a molecular weight of 624.71 g/mol, XLogP of 4.66, 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-[methyl-(1-methylpyrrolidin-3-yl)amino]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).