ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H42ClF3N6O5 — CID 154971052

IUPACethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3N3C=CC(C)N3)C(F)(F)F)nc(N)n2)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42ClF3N6O5/c1-6-46-29(44)25(40-31(45)48-32(3,4)5)16-20-8-7-9-21(11-10-20)24-18-27(41-30(38)39-24)47-28(33(35,36)37)23-13-12-22(34)17-26(23)43-15-14-19(2)42-43/h11-15,17-20,25,28,42H,6-10,16H2,1-5H3,(H,40,45)(H2,38,39,41)/t19?,20?,25-,28+/m0/s1
InChIKeyAJCGPKDOBNGNIN-FUIPEOPBSA-N
MW695.18 g/mol
LogP7.04
Rot. Bonds10

About ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154971052) has the molecular formula C33H42ClF3N6O5 and a molecular weight of 695.18 g/mol. Its IUPAC name is ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID154971052
Molecular FormulaC33H42ClF3N6O5
Molecular Weight695.18 g/mol
Exact Mass694.29
IUPAC Nameethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3N3C=CC(C)N3)C(F)(F)F)nc(N)n2)CCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H42ClF3N6O5/c1-6-46-29(44)25(40-31(45)48-32(3,4)5)16-20-8-7-9-21(11-10-20)24-18-27(41-30(38)39-24)47-28(33(35,36)37)23-13-12-22(34)17-26(23)43-15-14-19(2)42-43/h11-15,17-20,25,28,42H,6-10,16H2,1-5H3,(H,40,45)(H2,38,39,41)/t19?,20?,25-,28+/m0/s1
InChIKeyAJCGPKDOBNGNIN-FUIPEOPBSA-N
XLogP7.04
TPSA140.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.18
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154971052) is ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CC1CC=C(c2cc(O[C@H](c3ccc(Cl)cc3N3C=CC(C)N3)C(F)(F)F)nc(N)n2)CCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AJCGPKDOBNGNIN-FUIPEOPBSA-N. The full InChI is InChI=1S/C33H42ClF3N6O5/c1-6-46-29(44)25(40-31(45)48-32(3,4)5)16-20-8-7-9-21(11-10-20)24-18-27(41-30(38)39-24)47-28(33(35,36)37)23-13-12-22(34)17-26(23)43-15-14-19(2)42-43/h11-15,17-20,25,28,42H,6-10,16H2,1-5H3,(H,40,45)(H2,38,39,41)/t19?,20?,25-,28+/m0/s1.
What are the key properties of ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 695.18 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(5-methyl-1,5-dihydropyrazol-2-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]cyclohept-3-en-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154971052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).