ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C47H55F6N5O8 — CID 171825443

IUPACethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2cn(CC3CC3)nc2Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)cc(C)c1F
InChIInChI=1S/C47H55F6N5O8/c1-9-63-39(60)20-37(54-44(62)66-46(6,7)8)33-17-29(16-26(2)40(33)50)34-25-57(21-27-10-11-27)55-42(34)64-31-12-13-36(49)32(18-31)41(43(61)65-45(3,4)5)58-22-28(14-15-56-23-30(48)24-56)35(19-38(58)59)47(51,52)53/h12-13,16-19,22,25,27,30,37,41H,9-11,14-15,20-21,23-24H2,1-8H3,(H,54,62)/t37-,41?/m0/s1
InChIKeyVOLJTZRLXPOHDM-ZGLUAFTOSA-N
MW931.97 g/mol
LogP9.17
Rot. Bonds16

About ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171825443) has the molecular formula C47H55F6N5O8 and a molecular weight of 931.97 g/mol. Its IUPAC name is ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID171825443
Molecular FormulaC47H55F6N5O8
Molecular Weight931.97 g/mol
Exact Mass931.40
IUPAC Nameethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2cn(CC3CC3)nc2Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)cc(C)c1F
InChIInChI=1S/C47H55F6N5O8/c1-9-63-39(60)20-37(54-44(62)66-46(6,7)8)33-17-29(16-26(2)40(33)50)34-25-57(21-27-10-11-27)55-42(34)64-31-12-13-36(49)32(18-31)41(43(61)65-45(3,4)5)58-22-28(14-15-56-23-30(48)24-56)35(19-38(58)59)47(51,52)53/h12-13,16-19,22,25,27,30,37,41H,9-11,14-15,20-21,23-24H2,1-8H3,(H,54,62)/t37-,41?/m0/s1
InChIKeyVOLJTZRLXPOHDM-ZGLUAFTOSA-N
XLogP9.17
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.97
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171825443) is ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C[C@H](NC(=O)OC(C)(C)C)c1cc(-c2cn(CC3CC3)nc2Oc2ccc(F)c(C(C(=O)OC(C)(C)C)n3cc(CCN4CC(F)C4)c(C(F)(F)F)cc3=O)c2)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VOLJTZRLXPOHDM-ZGLUAFTOSA-N. The full InChI is InChI=1S/C47H55F6N5O8/c1-9-63-39(60)20-37(54-44(62)66-46(6,7)8)33-17-29(16-26(2)40(33)50)34-25-57(21-27-10-11-27)55-42(34)64-31-12-13-36(49)32(18-31)41(43(61)65-45(3,4)5)58-22-28(14-15-56-23-30(48)24-56)35(19-38(58)59)47(51,52)53/h12-13,16-19,22,25,27,30,37,41H,9-11,14-15,20-21,23-24H2,1-8H3,(H,54,62)/t37-,41?/m0/s1.
What are the key properties of ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 931.97 g/mol, XLogP of 9.17, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[5-[1-(cyclopropylmethyl)-3-[4-fluoro-3-[1-[5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenoxy]pyrazol-4-yl]-2-fluoro-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171825443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).