tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane

C32H36F5N5O2Si — CID 140815180

IUPACtert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N[C@H](C(F)(F)F)c3cccc(OC(F)F)c32)cn1
InChIInChI=1S/C32H36F5N5O2Si/c1-30(2,3)45(6,7)44-31(4,5)28-38-15-18(16-39-28)17-11-12-20-22(13-17)42-23-14-21(27(42)41-20)40-26(32(35,36)37)19-9-8-10-24(25(19)23)43-29(33)34/h8-13,15-16,21,23,26,29,40H,14H2,1-7H3/t21-,23-,26+/m1/s1
InChIKeyXHIGJWREVPPGGV-HNVPCBRESA-N
MW645.75 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane

tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane (PubChem CID 140815180) has the molecular formula C32H36F5N5O2Si and a molecular weight of 645.75 g/mol. Its IUPAC name is tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane
PubChem CID140815180
Molecular FormulaC32H36F5N5O2Si
Molecular Weight645.75 g/mol
Exact Mass645.26
IUPAC Nametert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N[C@H](C(F)(F)F)c3cccc(OC(F)F)c32)cn1
InChIInChI=1S/C32H36F5N5O2Si/c1-30(2,3)45(6,7)44-31(4,5)28-38-15-18(16-39-28)17-11-12-20-22(13-17)42-23-14-21(27(42)41-20)40-26(32(35,36)37)19-9-8-10-24(25(19)23)43-29(33)34/h8-13,15-16,21,23,26,29,40H,14H2,1-7H3/t21-,23-,26+/m1/s1
InChIKeyXHIGJWREVPPGGV-HNVPCBRESA-N
XLogP8.59
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane (CID 140815180) is tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane is CC(C)(O[Si](C)(C)C(C)(C)C)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N[C@H](C(F)(F)F)c3cccc(OC(F)F)c32)cn1.
What is the InChIKey of tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane?
The InChIKey is XHIGJWREVPPGGV-HNVPCBRESA-N. The full InChI is InChI=1S/C32H36F5N5O2Si/c1-30(2,3)45(6,7)44-31(4,5)28-38-15-18(16-39-28)17-11-12-20-22(13-17)42-23-14-21(27(42)41-20)40-26(32(35,36)37)19-9-8-10-24(25(19)23)43-29(33)34/h8-13,15-16,21,23,26,29,40H,14H2,1-7H3/t21-,23-,26+/m1/s1.
What are the key properties of tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane?
tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane has a molecular weight of 645.75 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane is sourced from PubChem (CID 140815180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).