(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H39F3N6O6S — CID 58359970

About (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58359970) has the molecular formula C38H39F3N6O6S and a molecular weight of 764.83 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58359970
• Molecular Formula: C38H39F3N6O6S
• Molecular Weight: 764.83 g/mol
• Exact Mass: 764.26
• IUPAC Name: (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-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\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccccc4)nc4c5cccc(C(F)(F)F)c5nn34)C[C@@H]12
• InChI: InChI=1S/C38H39F3N6O6S/c39-38(40,41)28-15-10-14-27-33(28)44-47-32(20-29(42-34(27)47)23-11-6-5-7-12-23)53-25-19-30-35(49)43-37(36(50)45-54(51,52)26-17-18-26)21-24(37)13-8-3-1-2-4-9-16-31(48)46(30)22-25/h5-8,10-15,20,24-26,30H,1-4,9,16-19,21-22H2,(H,43,49)(H,45,50)/b13-8-/t24-,25+,30-,37+/m0/s1
• InChIKey: OIEBHAUPPQDPFV-AFWIJXAXSA-N
• XLogP: 5.31
• TPSA: 152.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58359970) is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-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\CCCCCCC(=O)N2C[C@H](Oc3cc(-c4ccccc4)nc4c5cccc(C(F)(F)F)c5nn34)C[C@@H]12.

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

The InChIKey is OIEBHAUPPQDPFV-AFWIJXAXSA-N. The full InChI is InChI=1S/C38H39F3N6O6S/c39-38(40,41)28-15-10-14-27-33(28)44-47-32(20-29(42-34(27)47)23-11-6-5-7-12-23)53-25-19-30-35(49)43-37(36(50)45-54(51,52)26-17-18-26)21-24(37)13-8-3-1-2-4-9-16-31(48)46(30)22-25/h5-8,10-15,20,24-26,30H,1-4,9,16-19,21-22H2,(H,43,49)(H,45,50)/b13-8-/t24-,25+,30-,37+/m0/s1.

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

(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 764.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-2,15-dioxo-18-[2-phenyl-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58359970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).