2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C29H30F4N6O2 — CID 59612553

IUPAC2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(C(F)F)ccc5OCC(F)F)cccn4n3)cc2CC1
InChIInChI=1S/C29H30F4N6O2/c1-37(2)26(40)16-38-12-9-18-5-7-21(14-19(18)10-13-38)34-29-35-28-22(4-3-11-39(28)36-29)23-15-20(27(32)33)6-8-24(23)41-17-25(30)31/h3-8,11,14-15,25,27H,9-10,12-13,16-17H2,1-2H3,(H,34,36)
InChIKeyHNOXCOFDLMQHTF-UHFFFAOYSA-N
MW570.59 g/mol
LogP5.21
Rot. Bonds9

About 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 59612553) has the molecular formula C29H30F4N6O2 and a molecular weight of 570.59 g/mol. Its IUPAC name is 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
PubChem CID59612553
Molecular FormulaC29H30F4N6O2
Molecular Weight570.59 g/mol
Exact Mass570.24
IUPAC Name2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(C(F)F)ccc5OCC(F)F)cccn4n3)cc2CC1
InChIInChI=1S/C29H30F4N6O2/c1-37(2)26(40)16-38-12-9-18-5-7-21(14-19(18)10-13-38)34-29-35-28-22(4-3-11-39(28)36-29)23-15-20(27(32)33)6-8-24(23)41-17-25(30)31/h3-8,11,14-15,25,27H,9-10,12-13,16-17H2,1-2H3,(H,34,36)
InChIKeyHNOXCOFDLMQHTF-UHFFFAOYSA-N
XLogP5.21
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 59612553) is 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(C(F)F)ccc5OCC(F)F)cccn4n3)cc2CC1.
What is the InChIKey of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
The InChIKey is HNOXCOFDLMQHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O2/c1-37(2)26(40)16-38-12-9-18-5-7-21(14-19(18)10-13-38)34-29-35-28-22(4-3-11-39(28)36-29)23-15-20(27(32)33)6-8-24(23)41-17-25(30)31/h3-8,11,14-15,25,27H,9-10,12-13,16-17H2,1-2H3,(H,34,36).
What are the key properties of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?
2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 570.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).