6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C28H32F2N6OS — CID 126558750

About 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126558750) has the molecular formula C28H32F2N6OS and a molecular weight of 538.67 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
• PubChem CID: 126558750
• Molecular Formula: C28H32F2N6OS
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.23
• IUPAC Name: 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
• SMILES: C[C@H]1C[C@H](C(=O)N2CC[C@@H](N(C)C)C2)SC(N)=N[C@]1(C)c1cc(/C=C(\F)c2ccc(C#N)cn2)ccc1F
• InChI: InChI=1S/C28H32F2N6OS/c1-17-11-25(26(37)36-10-9-20(16-36)35(3)4)38-27(32)34-28(17,2)21-12-18(5-7-22(21)29)13-23(30)24-8-6-19(14-31)15-33-24/h5-8,12-13,15,17,20,25H,9-11,16H2,1-4H3,(H2,32,34)/b23-13-/t17-,20+,25+,28-/m0/s1
• InChIKey: PZFBMZPZRJYXMP-UDNLXGPBSA-N
• XLogP: 4.39
• TPSA: 98.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126558750) is 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is C[C@H]1C[C@H](C(=O)N2CC[C@@H](N(C)C)C2)SC(N)=N[C@]1(C)c1cc(/C=C(\F)c2ccc(C#N)cn2)ccc1F.

What is the InChIKey of 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?

The InChIKey is PZFBMZPZRJYXMP-UDNLXGPBSA-N. The full InChI is InChI=1S/C28H32F2N6OS/c1-17-11-25(26(37)36-10-9-20(16-36)35(3)4)38-27(32)34-28(17,2)21-12-18(5-7-22(21)29)13-23(30)24-8-6-19(14-31)15-33-24/h5-8,12-13,15,17,20,25H,9-11,16H2,1-4H3,(H2,32,34)/b23-13-/t17-,20+,25+,28-/m0/s1.

What are the key properties of 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?

6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 538.67 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-2-[3-[(4S,5S,7R)-2-amino-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-4,5-dimethyl-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126558750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).