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

C44H48F3N7O9S — CID 58359827

About 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

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 (PubChem CID 58359827) has the molecular formula C44H48F3N7O9S and a molecular weight of 907.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58359827
• Molecular Formula: C44H48F3N7O9S
• Molecular Weight: 907.97 g/mol
• Exact Mass: 907.32
• IUPAC Name: 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
• SMILES: 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(-c4ccccc4OC(F)(F)F)nc4c5ccccc5nn34)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C44H48F3N7O9S/c45-44(46,47)63-36-19-11-9-15-30(36)34-23-37(54-38(48-34)31-16-8-10-17-32(31)51-54)61-28-22-35-39(55)50-43(41(57)52-64(59,60)29-20-21-29)24-26(43)12-4-2-1-3-5-18-33(40(56)53(35)25-28)49-42(58)62-27-13-6-7-14-27/h4,8-12,15-17,19,23,26-29,33,35H,1-3,5-7,13-14,18,20-22,24-25H2,(H,49,58)(H,50,55)(H,52,57)/b12-4-/t26-,28+,33-,35-,43+/m0/s1
• InChIKey: NEXUKVTYGXKYET-HPQQGHJFSA-N
• XLogP: 5.84
• TPSA: 199.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.97
LogP ≤ 5	5.84
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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(-c4ccccc4OC(F)(F)F)nc4c5ccccc5nn34)CN2C1=O)OC1CCCC1.

What is the InChIKey of 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?

The InChIKey is NEXUKVTYGXKYET-HPQQGHJFSA-N. The full InChI is InChI=1S/C44H48F3N7O9S/c45-44(46,47)63-36-19-11-9-15-30(36)34-23-37(54-38(48-34)31-16-8-10-17-32(31)51-54)61-28-22-35-39(55)50-43(41(57)52-64(59,60)29-20-21-29)24-26(43)12-4-2-1-3-5-18-33(40(56)53(35)25-28)49-42(58)62-27-13-6-7-14-27/h4,8-12,15-17,19,23,26-29,33,35H,1-3,5-7,13-14,18,20-22,24-25H2,(H,49,58)(H,50,55)(H,52,57)/b12-4-/t26-,28+,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-[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?

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 has a molecular weight of 907.97 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-[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 is sourced from PubChem (CID 58359827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).