ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C25H31ClFN5O5 — CID 138705111

IUPACethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N[C@@H](C)c3c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12
InChIInChI=1S/C25H31ClFN5O5/c1-7-35-23(33)16-13-29-32-11-10-19(31-22(16)32)30-15(3)20-18(9-8-17(27)21(20)26)36-14(2)12-28-24(34)37-25(4,5)6/h8-11,13-15H,7,12H2,1-6H3,(H,28,34)(H,30,31)/t14-,15-/m0/s1
InChIKeyMSKQNMSBBCXVHS-GJZGRUSLSA-N
MW536.00 g/mol
LogP5.16
Rot. Bonds9

About ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 138705111) has the molecular formula C25H31ClFN5O5 and a molecular weight of 536.00 g/mol. Its IUPAC name is ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID138705111
Molecular FormulaC25H31ClFN5O5
Molecular Weight536.00 g/mol
Exact Mass535.20
IUPAC Nameethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N[C@@H](C)c3c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12
InChIInChI=1S/C25H31ClFN5O5/c1-7-35-23(33)16-13-29-32-11-10-19(31-22(16)32)30-15(3)20-18(9-8-17(27)21(20)26)36-14(2)12-28-24(34)37-25(4,5)6/h8-11,13-15H,7,12H2,1-6H3,(H,28,34)(H,30,31)/t14-,15-/m0/s1
InChIKeyMSKQNMSBBCXVHS-GJZGRUSLSA-N
XLogP5.16
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 138705111) is ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N[C@@H](C)c3c(O[C@@H](C)CNC(=O)OC(C)(C)C)ccc(F)c3Cl)nc12.
What is the InChIKey of ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MSKQNMSBBCXVHS-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H31ClFN5O5/c1-7-35-23(33)16-13-29-32-11-10-19(31-22(16)32)30-15(3)20-18(9-8-17(27)21(20)26)36-14(2)12-28-24(34)37-25(4,5)6/h8-11,13-15H,7,12H2,1-6H3,(H,28,34)(H,30,31)/t14-,15-/m0/s1.
What are the key properties of ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 536.00 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(1S)-1-[2-chloro-3-fluoro-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 138705111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).