ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C33H36F2N4O5 — CID 71267848

IUPACethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C(=O)NCc3ccc(F)cc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C33H36F2N4O5/c1-7-42-32(41)30(44-33(4,5)6)27-19(3)37-26-16-25(31(40)36-17-20-10-12-21(34)13-11-20)38-39(26)28(27)23-15-24(35)29-22(18(23)2)9-8-14-43-29/h10-13,15-16,30H,7-9,14,17H2,1-6H3,(H,36,40)/t30-/m0/s1
InChIKeySPWHNMFJTUXUJX-PMERELPUSA-N
MW606.67 g/mol
LogP5.97
Rot. Bonds8

About ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 71267848) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID71267848
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C(=O)NCc3ccc(F)cc3)nn2c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C33H36F2N4O5/c1-7-42-32(41)30(44-33(4,5)6)27-19(3)37-26-16-25(31(40)36-17-20-10-12-21(34)13-11-20)38-39(26)28(27)23-15-24(35)29-22(18(23)2)9-8-14-43-29/h10-13,15-16,30H,7-9,14,17H2,1-6H3,(H,36,40)/t30-/m0/s1
InChIKeySPWHNMFJTUXUJX-PMERELPUSA-N
XLogP5.97
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 71267848) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2cc(C(=O)NCc3ccc(F)cc3)nn2c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SPWHNMFJTUXUJX-PMERELPUSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-7-42-32(41)30(44-33(4,5)6)27-19(3)37-26-16-25(31(40)36-17-20-10-12-21(34)13-11-20)38-39(26)28(27)23-15-24(35)29-22(18(23)2)9-8-14-43-29/h10-13,15-16,30H,7-9,14,17H2,1-6H3,(H,36,40)/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 606.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 71267848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).