2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

C20H21F2N5O3 — CID 155002089

IUPAC2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCCC(F)(F)COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F2N5O3/c1-2-20(21,22)12-30-18(28)14-6-7-15-17(24-14)27(13-8-10-26(15)11-13)19(29)25-16-5-3-4-9-23-16/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,25,29)/t13-/m0/s1
InChIKeyUPTPCFNWXLGESM-ZDUSSCGKSA-N
MW417.42 g/mol
LogP3.31
Rot. Bonds5

About 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate

2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (PubChem CID 155002089) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.

Molecular Properties

Compound Name2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
PubChem CID155002089
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
SMILESCCC(F)(F)COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
InChIInChI=1S/C20H21F2N5O3/c1-2-20(21,22)12-30-18(28)14-6-7-15-17(24-14)27(13-8-10-26(15)11-13)19(29)25-16-5-3-4-9-23-16/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,25,29)/t13-/m0/s1
InChIKeyUPTPCFNWXLGESM-ZDUSSCGKSA-N
XLogP3.31
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The IUPAC name of 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate (CID 155002089) is 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate.
What is the SMILES notation for 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The canonical SMILES for 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is CCC(F)(F)COC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.
What is the InChIKey of 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
The InChIKey is UPTPCFNWXLGESM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-2-20(21,22)12-30-18(28)14-6-7-15-17(24-14)27(13-8-10-26(15)11-13)19(29)25-16-5-3-4-9-23-16/h3-7,9,13H,2,8,10-12H2,1H3,(H,23,25,29)/t13-/m0/s1.
What are the key properties of 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate?
2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutyl (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate is sourced from PubChem (CID 155002089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).