N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C27H29F3N8O2S3 — CID 66560216

IUPACN-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCN1c1nc(NCc2csc(-c3cccs3)n2)nc(NCC2CC2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N8O2S3/c28-27(29,30)18-7-9-21(10-8-18)43(39,40)33-15-20-3-1-11-38(20)26-36-24(31-13-17-5-6-17)35-25(37-26)32-14-19-16-42-23(34-19)22-4-2-12-41-22/h2,4,7-10,12,16-17,20,33H,1,3,5-6,11,13-15H2,(H2,31,32,35,36,37)/t20-/m1/s1
InChIKeyGCCWHTUOVSYXKT-HXUWFJFHSA-N
MW650.78 g/mol
LogP5.46
Rot. Bonds12

About N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 66560216) has the molecular formula C27H29F3N8O2S3 and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID66560216
Molecular FormulaC27H29F3N8O2S3
Molecular Weight650.78 g/mol
Exact Mass650.15
IUPAC NameN-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCN1c1nc(NCc2csc(-c3cccs3)n2)nc(NCC2CC2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H29F3N8O2S3/c28-27(29,30)18-7-9-21(10-8-18)43(39,40)33-15-20-3-1-11-38(20)26-36-24(31-13-17-5-6-17)35-25(37-26)32-14-19-16-42-23(34-19)22-4-2-12-41-22/h2,4,7-10,12,16-17,20,33H,1,3,5-6,11,13-15H2,(H2,31,32,35,36,37)/t20-/m1/s1
InChIKeyGCCWHTUOVSYXKT-HXUWFJFHSA-N
XLogP5.46
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 66560216) is N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@H]1CCCN1c1nc(NCc2csc(-c3cccs3)n2)nc(NCC2CC2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GCCWHTUOVSYXKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29F3N8O2S3/c28-27(29,30)18-7-9-21(10-8-18)43(39,40)33-15-20-3-1-11-38(20)26-36-24(31-13-17-5-6-17)35-25(37-26)32-14-19-16-42-23(34-19)22-4-2-12-41-22/h2,4,7-10,12,16-17,20,33H,1,3,5-6,11,13-15H2,(H2,31,32,35,36,37)/t20-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 650.78 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(cyclopropylmethylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 66560216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).