tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H46F3N5O9 — CID 130365885

IUPACtert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCn1nc(COc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C32H46F3N5O9/c1-14-38-21(32(33,34)35)15-19(37-38)18-45-20-16-22(39(24(41)46-28(2,3)4)25(42)47-29(5,6)7)36-23(17-20)40(26(43)48-30(8,9)10)27(44)49-31(11,12)13/h15-17H,14,18H2,1-13H3
InChIKeyCUCIPXCVSJZRAM-UHFFFAOYSA-N
MW701.74 g/mol
LogP8.25
Rot. Bonds6

About tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 130365885) has the molecular formula C32H46F3N5O9 and a molecular weight of 701.74 g/mol. Its IUPAC name is tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID130365885
Molecular FormulaC32H46F3N5O9
Molecular Weight701.74 g/mol
Exact Mass701.32
IUPAC Nametert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCn1nc(COc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1C(F)(F)F
InChIInChI=1S/C32H46F3N5O9/c1-14-38-21(32(33,34)35)15-19(37-38)18-45-20-16-22(39(24(41)46-28(2,3)4)25(42)47-29(5,6)7)36-23(17-20)40(26(43)48-30(8,9)10)27(44)49-31(11,12)13/h15-17H,14,18H2,1-13H3
InChIKeyCUCIPXCVSJZRAM-UHFFFAOYSA-N
XLogP8.25
TPSA151.62 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 130365885) is tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCn1nc(COc2cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CUCIPXCVSJZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F3N5O9/c1-14-38-21(32(33,34)35)15-19(37-38)18-45-20-16-22(39(24(41)46-28(2,3)4)25(42)47-29(5,6)7)36-23(17-20)40(26(43)48-30(8,9)10)27(44)49-31(11,12)13/h15-17H,14,18H2,1-13H3.
What are the key properties of tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 701.74 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[[1-ethyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 130365885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).