tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid

C36H45F6N7O2Sn — CID 174143730

IUPACtributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)cn1.O=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3nccnc23)C1
InChIInChI=1S/C18H15F3N6O2.C6H3F3N.3C4H9.Sn/c19-18(20,21)10-1-2-13(24-7-10)12-8-25-16(15-14(12)22-4-5-23-15)26-11-3-6-27(9-11)17(28)29;7-6(8,9)5-2-1-3-10-4-5;3*1-3-4-2;/h1-2,4-5,7-8,11H,3,6,9H2,(H,25,26)(H,28,29);1-2,4H;3*1,3-4H2,2H3;/t11-;;;;;/m0...../s1
InChIKeyLGCQRQVJAPCKQL-IOFGZEORSA-N
MW840.50 g/mol
LogP9.43
Rot. Bonds13

About tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid

tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 174143730) has the molecular formula C36H45F6N7O2Sn and a molecular weight of 840.50 g/mol. Its IUPAC name is tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Nametributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID174143730
Molecular FormulaC36H45F6N7O2Sn
Molecular Weight840.50 g/mol
Exact Mass841.26
IUPAC Nametributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)cn1.O=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3nccnc23)C1
InChIInChI=1S/C18H15F3N6O2.C6H3F3N.3C4H9.Sn/c19-18(20,21)10-1-2-13(24-7-10)12-8-25-16(15-14(12)22-4-5-23-15)26-11-3-6-27(9-11)17(28)29;7-6(8,9)5-2-1-3-10-4-5;3*1-3-4-2;/h1-2,4-5,7-8,11H,3,6,9H2,(H,25,26)(H,28,29);1-2,4H;3*1,3-4H2,2H3;/t11-;;;;;/m0...../s1
InChIKeyLGCQRQVJAPCKQL-IOFGZEORSA-N
XLogP9.43
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.50
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid (CID 174143730) is tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid is CCCC[Sn](CCCC)(CCCC)c1ccc(C(F)(F)F)cn1.O=C(O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cn3)c3nccnc23)C1.
What is the InChIKey of tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is LGCQRQVJAPCKQL-IOFGZEORSA-N. The full InChI is InChI=1S/C18H15F3N6O2.C6H3F3N.3C4H9.Sn/c19-18(20,21)10-1-2-13(24-7-10)12-8-25-16(15-14(12)22-4-5-23-15)26-11-3-6-27(9-11)17(28)29;7-6(8,9)5-2-1-3-10-4-5;3*1-3-4-2;/h1-2,4-5,7-8,11H,3,6,9H2,(H,25,26)(H,28,29);1-2,4H;3*1,3-4H2,2H3;/t11-;;;;;/m0...../s1.
What are the key properties of tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid?
tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 840.50 g/mol, XLogP of 9.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[5-(trifluoromethyl)-2-pyridinyl]stannane;(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174143730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).