6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

C20H21ClF3N3OS — CID 59822305

IUPAC6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(SCc2c(Cl)ccc3c2CCNCC3)nc1)C(F)(F)F
InChIInChI=1S/C20H21ClF3N3OS/c1-12(20(22,23)24)27-19(28)14-3-5-18(26-10-14)29-11-16-15-7-9-25-8-6-13(15)2-4-17(16)21/h2-5,10,12,25H,6-9,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyHQTKHSHTPGKYJS-GFCCVEGCSA-N
MW443.92 g/mol
LogP4.40
Rot. Bonds5

About 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide

6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (PubChem CID 59822305) has the molecular formula C20H21ClF3N3OS and a molecular weight of 443.92 g/mol. Its IUPAC name is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
PubChem CID59822305
Molecular FormulaC20H21ClF3N3OS
Molecular Weight443.92 g/mol
Exact Mass443.10
IUPAC Name6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(SCc2c(Cl)ccc3c2CCNCC3)nc1)C(F)(F)F
InChIInChI=1S/C20H21ClF3N3OS/c1-12(20(22,23)24)27-19(28)14-3-5-18(26-10-14)29-11-16-15-7-9-25-8-6-13(15)2-4-17(16)21/h2-5,10,12,25H,6-9,11H2,1H3,(H,27,28)/t12-/m1/s1
InChIKeyHQTKHSHTPGKYJS-GFCCVEGCSA-N
XLogP4.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide (CID 59822305) is 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc(SCc2c(Cl)ccc3c2CCNCC3)nc1)C(F)(F)F.
What is the InChIKey of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
The InChIKey is HQTKHSHTPGKYJS-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClF3N3OS/c1-12(20(22,23)24)27-19(28)14-3-5-18(26-10-14)29-11-16-15-7-9-25-8-6-13(15)2-4-17(16)21/h2-5,10,12,25H,6-9,11H2,1H3,(H,27,28)/t12-/m1/s1.
What are the key properties of 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide?
6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide has a molecular weight of 443.92 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methylsulfanyl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59822305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).