(1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H40ClF3N8O7S — CID 53340256

About (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53340256) has the molecular formula C42H40ClF3N8O7S and a molecular weight of 893.34 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 53340256
• Molecular Formula: C42H40ClF3N8O7S
• Molecular Weight: 893.34 g/mol
• Exact Mass: 892.24
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2ccnc(Cl)n2)C(=O)N2C[C@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)C[C@@H]12
• InChI: InChI=1S/C42H40ClF3N8O7S/c43-40-47-19-18-32(49-40)48-29-10-5-3-1-2-4-8-25-21-41(25,39(57)53-62(58,59)27-16-17-27)52-36(55)30-20-26(22-54(30)38(29)56)60-37-34-33(28-9-6-7-11-31(28)61-34)50-35(51-37)23-12-14-24(15-13-23)42(44,45)46/h4,6-9,11-15,18-19,25-27,29-30H,1-3,5,10,16-17,20-22H2,(H,52,55)(H,53,57)(H,47,48,49)/b8-4-/t25-,26-,29+,30+,41-/m1/s1
• InChIKey: DEUKYXIADDCODF-LUURBEFWSA-N
• XLogP: 6.34
• TPSA: 198.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.34
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53340256) is (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2ccnc(Cl)n2)C(=O)N2C[C@H](Oc3nc(-c4ccc(C(F)(F)F)cc4)nc4c3oc3ccccc34)C[C@@H]12.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is DEUKYXIADDCODF-LUURBEFWSA-N. The full InChI is InChI=1S/C42H40ClF3N8O7S/c43-40-47-19-18-32(49-40)48-29-10-5-3-1-2-4-8-25-21-41(25,39(57)53-62(58,59)27-16-17-27)52-36(55)30-20-26(22-54(30)38(29)56)60-37-34-33(28-9-6-7-11-31(28)61-34)50-35(51-37)23-12-14-24(15-13-23)42(44,45)46/h4,6-9,11-15,18-19,25-27,29-30H,1-3,5,10,16-17,20-22H2,(H,52,55)(H,53,57)(H,47,48,49)/b8-4-/t25-,26-,29+,30+,41-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 893.34 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-[(2-chloropyrimidin-4-yl)amino]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53340256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).