ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H33F2N7O5 — CID 168841833

IUPACethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N)c(-c3ccccc3F)c(NCc3cc(F)cnc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C29H33F2N7O5/c1-6-41-27(39)20-15-36-38-23(32)22(19-9-7-8-10-21(19)31)24(37-25(20)38)33-13-17-11-18(30)14-34-26(17)42-16(2)12-35-28(40)43-29(3,4)5/h7-11,14-16H,6,12-13,32H2,1-5H3,(H,33,37)(H,35,40)/t16-/m0/s1
InChIKeyQVMHELRETMCIDK-INIZCTEOSA-N
MW597.62 g/mol
LogP4.73
Rot. Bonds10

About ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 168841833) has the molecular formula C29H33F2N7O5 and a molecular weight of 597.62 g/mol. Its IUPAC name is ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID168841833
Molecular FormulaC29H33F2N7O5
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Nameethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N)c(-c3ccccc3F)c(NCc3cc(F)cnc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C29H33F2N7O5/c1-6-41-27(39)20-15-36-38-23(32)22(19-9-7-8-10-21(19)31)24(37-25(20)38)33-13-17-11-18(30)14-34-26(17)42-16(2)12-35-28(40)43-29(3,4)5/h7-11,14-16H,6,12-13,32H2,1-5H3,(H,33,37)(H,35,40)/t16-/m0/s1
InChIKeyQVMHELRETMCIDK-INIZCTEOSA-N
XLogP4.73
TPSA154.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 168841833) is ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N)c(-c3ccccc3F)c(NCc3cc(F)cnc3O[C@@H](C)CNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QVMHELRETMCIDK-INIZCTEOSA-N. The full InChI is InChI=1S/C29H33F2N7O5/c1-6-41-27(39)20-15-36-38-23(32)22(19-9-7-8-10-21(19)31)24(37-25(20)38)33-13-17-11-18(30)14-34-26(17)42-16(2)12-35-28(40)43-29(3,4)5/h7-11,14-16H,6,12-13,32H2,1-5H3,(H,33,37)(H,35,40)/t16-/m0/s1.
What are the key properties of ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 597.62 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-5-[[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]methylamino]-6-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 168841833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).