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

C39H41F3N6O7S — CID 53340611

IUPAC(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)n3nc4c(C(F)(F)F)cccc4c3n2)cc1
InChIInChI=1S/C39H41F3N6O7S/c1-54-25-15-13-23(14-16-25)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)55-26-19-31-36(50)44-38(37(51)46-56(52,53)27-17-18-27)21-24(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,24,26-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t24-,26-,31+,38-/m1/s1
InChIKeyHOSJXHUZPSMUSX-BAYHIKFQSA-N
MW794.85 g/mol
LogP5.32
Rot. Bonds7

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

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53340611) has the molecular formula C39H41F3N6O7S and a molecular weight of 794.85 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID53340611
Molecular FormulaC39H41F3N6O7S
Molecular Weight794.85 g/mol
Exact Mass794.27
IUPAC Name(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCOc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)n3nc4c(C(F)(F)F)cccc4c3n2)cc1
InChIInChI=1S/C39H41F3N6O7S/c1-54-25-15-13-23(14-16-25)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)55-26-19-31-36(50)44-38(37(51)46-56(52,53)27-17-18-27)21-24(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,24,26-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t24-,26-,31+,38-/m1/s1
InChIKeyHOSJXHUZPSMUSX-BAYHIKFQSA-N
XLogP5.32
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.85
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53340611) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCCCC(=O)N4C3)n3nc4c(C(F)(F)F)cccc4c3n2)cc1.
What is the InChIKey of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is HOSJXHUZPSMUSX-BAYHIKFQSA-N. The full InChI is InChI=1S/C39H41F3N6O7S/c1-54-25-15-13-23(14-16-25)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)55-26-19-31-36(50)44-38(37(51)46-56(52,53)27-17-18-27)21-24(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,24,26-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t24-,26-,31+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 794.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methoxyphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53340611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).