(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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

C39H41F3N6O6S — CID 58359880

IUPAC(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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
SMILESCc1ccc(-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/C39H41F3N6O6S/c1-23-13-15-24(16-14-23)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)54-26-19-31-36(50)44-38(37(51)46-55(52,53)27-17-18-27)21-25(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,25-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t25-,26+,31-,38+/m0/s1
InChIKeyNAXLGVLKDYTMIX-JVCWLJIISA-N
MW778.85 g/mol
LogP5.62
Rot. Bonds6

About (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 58359880) has the molecular formula C39H41F3N6O6S and a molecular weight of 778.85 g/mol. Its IUPAC name is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 CID58359880
Molecular FormulaC39H41F3N6O6S
Molecular Weight778.85 g/mol
Exact Mass778.28
IUPAC Name(1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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
SMILESCc1ccc(-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/C39H41F3N6O6S/c1-23-13-15-24(16-14-23)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)54-26-19-31-36(50)44-38(37(51)46-55(52,53)27-17-18-27)21-25(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,25-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t25-,26+,31-,38+/m0/s1
InChIKeyNAXLGVLKDYTMIX-JVCWLJIISA-N
XLogP5.62
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.85
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,6S,7Z,15S,17S)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
CID 44229761
(1S,4R,6S,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 53340610
(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
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58192268
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(2-fluoro-3-methylphenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359754
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-fluorophenyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359777
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-[2-(trifluoromethoxy)phenyl]pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359827
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-9-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359852
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[2-(4-methylphenyl)-7-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359853
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[2-phenyl-8-(trifluoromethyl)pyrimido[1,2-b]indazol-4-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58359856
(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
cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-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-en-14-yl]carbamate
CID 58359995

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 58359880) is (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 Cc1ccc(-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 NAXLGVLKDYTMIX-JVCWLJIISA-N. The full InChI is InChI=1S/C39H41F3N6O6S/c1-23-13-15-24(16-14-23)30-20-33(48-35(43-30)28-10-8-11-29(34(28)45-48)39(40,41)42)54-26-19-31-36(50)44-38(37(51)46-55(52,53)27-17-18-27)21-25(38)9-6-4-2-3-5-7-12-32(49)47(31)22-26/h6,8-11,13-16,20,25-27,31H,2-5,7,12,17-19,21-22H2,1H3,(H,44,50)(H,46,51)/b9-6-/t25-,26+,31-,38+/m0/s1.
What are the key properties of (1S,4R,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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,6R,7Z,18R)-N-cyclopropylsulfonyl-18-[2-(4-methylphenyl)-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 778.85 g/mol, XLogP of 5.62, 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-18-[2-(4-methylphenyl)-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 58359880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).