N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C29H36FN7O3S — CID 66712752

IUPACN-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCC(O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7O3S/c1-20(38)19-35-12-14-36(15-13-35)27-10-8-22(17-25(27)30)32-28-31-18-23-9-11-26(37(23)33-28)21-6-5-7-24(16-21)41(39,40)34-29(2,3)4/h5-11,16-18,20,34,38H,12-15,19H2,1-4H3,(H,32,33)
InChIKeyAERRKJAGWKRHEZ-UHFFFAOYSA-N
MW581.72 g/mol
LogP3.86
Rot. Bonds8

About N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66712752) has the molecular formula C29H36FN7O3S and a molecular weight of 581.72 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID66712752
Molecular FormulaC29H36FN7O3S
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC NameN-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCC(O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2F)CC1
InChIInChI=1S/C29H36FN7O3S/c1-20(38)19-35-12-14-36(15-13-35)27-10-8-22(17-25(27)30)32-28-31-18-23-9-11-26(37(23)33-28)21-6-5-7-24(16-21)41(39,40)34-29(2,3)4/h5-11,16-18,20,34,38H,12-15,19H2,1-4H3,(H,32,33)
InChIKeyAERRKJAGWKRHEZ-UHFFFAOYSA-N
XLogP3.86
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66712752) is N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is CC(O)CN1CCN(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2F)CC1.
What is the InChIKey of N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is AERRKJAGWKRHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O3S/c1-20(38)19-35-12-14-36(15-13-35)27-10-8-22(17-25(27)30)32-28-31-18-23-9-11-26(37(23)33-28)21-6-5-7-24(16-21)41(39,40)34-29(2,3)4/h5-11,16-18,20,34,38H,12-15,19H2,1-4H3,(H,32,33).
What are the key properties of N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 581.72 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).