(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C30H28F2N4O3 — CID 171805804

IUPAC(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(C)CCN(C(=O)C5CC5)C4)cc3n12
InChIInChI=1S/C30H28F2N4O3/c1-30(12-13-35(16-30)27(37)18-7-8-18)11-10-17-6-9-20-21(14-17)36-22-15-23(26(36)33-20)34(2)28(38)19-4-3-5-24(25(19)22)39-29(31)32/h3-6,9,14,18,22-23,29H,7-8,12-13,15-16H2,1-2H3/t22-,23-,30?/m1/s1/i2D3
InChIKeyOTALOJSUSYAVJF-ARWUUMPQSA-N
MW533.59 g/mol
LogP4.76
Rot. Bonds4

About (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 171805804) has the molecular formula C30H28F2N4O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID171805804
Molecular FormulaC30H28F2N4O3
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILES[2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(C)CCN(C(=O)C5CC5)C4)cc3n12
InChIInChI=1S/C30H28F2N4O3/c1-30(12-13-35(16-30)27(37)18-7-8-18)11-10-17-6-9-20-21(14-17)36-22-15-23(26(36)33-20)34(2)28(38)19-4-3-5-24(25(19)22)39-29(31)32/h3-6,9,14,18,22-23,29H,7-8,12-13,15-16H2,1-2H3/t22-,23-,30?/m1/s1/i2D3
InChIKeyOTALOJSUSYAVJF-ARWUUMPQSA-N
XLogP4.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 171805804) is (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(C#CC4(C)CCN(C(=O)C5CC5)C4)cc3n12.
What is the InChIKey of (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is OTALOJSUSYAVJF-ARWUUMPQSA-N. The full InChI is InChI=1S/C30H28F2N4O3/c1-30(12-13-35(16-30)27(37)18-7-8-18)11-10-17-6-9-20-21(14-17)36-22-15-23(26(36)33-20)34(2)28(38)19-4-3-5-24(25(19)22)39-29(31)32/h3-6,9,14,18,22-23,29H,7-8,12-13,15-16H2,1-2H3/t22-,23-,30?/m1/s1/i2D3.
What are the key properties of (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 533.59 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[2-[1-(cyclopropanecarbonyl)-3-methylpyrrolidin-3-yl]ethynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 171805804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).