N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

C29H34N6O3S2 — CID 118735384

IUPACN-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N6O3S2/c1-33-12-14-34(15-13-33)25-8-5-20(17-26(25)40(2,37)38)27-23-18-22(6-7-24(23)31-32-27)30-29(36)28(21-9-16-39-19-21)35-10-3-4-11-35/h5-9,16-19,28H,3-4,10-15H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyQVKVFYBZMQLAFE-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide

N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (PubChem CID 118735384) has the molecular formula C29H34N6O3S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
PubChem CID118735384
Molecular FormulaC29H34N6O3S2
Molecular Weight578.76 g/mol
Exact Mass578.21
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
SMILESCN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C29H34N6O3S2/c1-33-12-14-34(15-13-33)25-8-5-20(17-26(25)40(2,37)38)27-23-18-22(6-7-24(23)31-32-27)30-29(36)28(21-9-16-39-19-21)35-10-3-4-11-35/h5-9,16-19,28H,3-4,10-15H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyQVKVFYBZMQLAFE-UHFFFAOYSA-N
XLogP4.22
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide (CID 118735384) is N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is CN1CCN(c2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)N5CCCC5)cc34)cc2S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
The InChIKey is QVKVFYBZMQLAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3S2/c1-33-12-14-34(15-13-33)25-8-5-20(17-26(25)40(2,37)38)27-23-18-22(6-7-24(23)31-32-27)30-29(36)28(21-9-16-39-19-21)35-10-3-4-11-35/h5-9,16-19,28H,3-4,10-15H2,1-2H3,(H,30,36)(H,31,32).
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide?
N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide has a molecular weight of 578.76 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)-3-methylsulfonylphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 118735384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).