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

C44H48F3N7O8S — CID 58359995

IUPACcyclopentyl 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
SMILESO=C(N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c5cccc(C(F)(F)F)c5nn34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C44H48F3N7O8S/c45-44(46,47)32-18-11-17-31-37(32)51-54-36(23-34(48-38(31)54)26-12-5-4-6-13-26)61-29-22-35-39(55)50-43(41(57)52-63(59,60)30-20-21-30)24-27(43)14-7-2-1-3-8-19-33(40(56)53(35)25-29)49-42(58)62-28-15-9-10-16-28/h4-7,11-14,17-18,23,27-30,33,35H,1-3,8-10,15-16,19-22,24-25H2,(H,49,58)(H,50,55)(H,52,57)/b14-7-/t27-,29+,33-,35-,43+/m0/s1
InChIKeyACIGMOXDVYFNMH-WCCAYZDASA-N
MW891.97 g/mol
LogP5.96
Rot. Bonds8

About 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

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 (PubChem CID 58359995) has the molecular formula C44H48F3N7O8S and a molecular weight of 891.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopentyl 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
PubChem CID58359995
Molecular FormulaC44H48F3N7O8S
Molecular Weight891.97 g/mol
Exact Mass891.32
IUPAC Namecyclopentyl 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
SMILESO=C(N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c5cccc(C(F)(F)F)c5nn34)CN2C1=O)OC1CCCC1
InChIInChI=1S/C44H48F3N7O8S/c45-44(46,47)32-18-11-17-31-37(32)51-54-36(23-34(48-38(31)54)26-12-5-4-6-13-26)61-29-22-35-39(55)50-43(41(57)52-63(59,60)30-20-21-30)24-27(43)14-7-2-1-3-8-19-33(40(56)53(35)25-29)49-42(58)62-28-15-9-10-16-28/h4-7,11-14,17-18,23,27-30,33,35H,1-3,8-10,15-16,19-22,24-25H2,(H,49,58)(H,50,55)(H,52,57)/b14-7-/t27-,29+,33-,35-,43+/m0/s1
InChIKeyACIGMOXDVYFNMH-WCCAYZDASA-N
XLogP5.96
TPSA190.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.97
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(4-fluoroanilino)-6-phenylpyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25168595
(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-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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4c5cccc(C(F)(F)F)c5nn34)CN2C1=O)OC1CCCC1.
What is the InChIKey of 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?
The InChIKey is ACIGMOXDVYFNMH-WCCAYZDASA-N. The full InChI is InChI=1S/C44H48F3N7O8S/c45-44(46,47)32-18-11-17-31-37(32)51-54-36(23-34(48-38(31)54)26-12-5-4-6-13-26)61-29-22-35-39(55)50-43(41(57)52-63(59,60)30-20-21-30)24-27(43)14-7-2-1-3-8-19-33(40(56)53(35)25-29)49-42(58)62-28-15-9-10-16-28/h4-7,11-14,17-18,23,27-30,33,35H,1-3,8-10,15-16,19-22,24-25H2,(H,49,58)(H,50,55)(H,52,57)/b14-7-/t27-,29+,33-,35-,43+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 891.97 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58359995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).