N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide

C26H30F3N7O4S2Si — CID 174003417

IUPACN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2nc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)cnc21
InChIInChI=1S/C26H30F3N7O4S2Si/c1-43(2,3)9-8-40-15-36-14-19(26(27,28)29)22-23(36)31-12-20(34-22)21-13-33-25(41-21)24(37)32-11-17-10-16(6-7-30-17)35-42(38,39)18-4-5-18/h6-7,10,12-14,18H,4-5,8-9,11,15H2,1-3H3,(H,30,35)(H,32,37)
InChIKeyXNVOTLJFVWJEQE-UHFFFAOYSA-N
MW653.79 g/mol
LogP5.11
Rot. Bonds12

About N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide

N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 174003417) has the molecular formula C26H30F3N7O4S2Si and a molecular weight of 653.79 g/mol. Its IUPAC name is N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID174003417
Molecular FormulaC26H30F3N7O4S2Si
Molecular Weight653.79 g/mol
Exact Mass653.15
IUPAC NameN-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2nc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)cnc21
InChIInChI=1S/C26H30F3N7O4S2Si/c1-43(2,3)9-8-40-15-36-14-19(26(27,28)29)22-23(36)31-12-20(34-22)21-13-33-25(41-21)24(37)32-11-17-10-16(6-7-30-17)35-42(38,39)18-4-5-18/h6-7,10,12-14,18H,4-5,8-9,11,15H2,1-3H3,(H,30,35)(H,32,37)
InChIKeyXNVOTLJFVWJEQE-UHFFFAOYSA-N
XLogP5.11
TPSA140.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide (CID 174003417) is N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2nc(-c3cnc(C(=O)NCc4cc(NS(=O)(=O)C5CC5)ccn4)s3)cnc21.
What is the InChIKey of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is XNVOTLJFVWJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O4S2Si/c1-43(2,3)9-8-40-15-36-14-19(26(27,28)29)22-23(36)31-12-20(34-22)21-13-33-25(41-21)24(37)32-11-17-10-16(6-7-30-17)35-42(38,39)18-4-5-18/h6-7,10,12-14,18H,4-5,8-9,11,15H2,1-3H3,(H,30,35)(H,32,37).
What are the key properties of N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide?
N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 653.79 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclopropylsulfonylamino)-2-pyridinyl]methyl]-5-[7-(trifluoromethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 174003417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).