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

C23H26ClF2N5O5 — CID 142279123

IUPACfluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)c(Cl)c1[C@H](C)Nc1ccn2ncc(C(=O)OF)c2n1
InChIInChI=1S/C23H26ClF2N5O5/c1-12(10-27-22(33)35-23(3,4)5)34-16-7-6-15(25)19(24)18(16)13(2)29-17-8-9-31-20(30-17)14(11-28-31)21(32)36-26/h6-9,11-13H,10H2,1-5H3,(H,27,33)(H,29,30)/t12?,13-/m0/s1
InChIKeyHONATVBXQUZMEK-ABLWVSNPSA-N
MW525.94 g/mol
LogP5.03
Rot. Bonds8

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

fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142279123) has the molecular formula C23H26ClF2N5O5 and a molecular weight of 525.94 g/mol. Its IUPAC name is fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namefluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142279123
Molecular FormulaC23H26ClF2N5O5
Molecular Weight525.94 g/mol
Exact Mass525.16
IUPAC Namefluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)c(Cl)c1[C@H](C)Nc1ccn2ncc(C(=O)OF)c2n1
InChIInChI=1S/C23H26ClF2N5O5/c1-12(10-27-22(33)35-23(3,4)5)34-16-7-6-15(25)19(24)18(16)13(2)29-17-8-9-31-20(30-17)14(11-28-31)21(32)36-26/h6-9,11-13H,10H2,1-5H3,(H,27,33)(H,29,30)/t12?,13-/m0/s1
InChIKeyHONATVBXQUZMEK-ABLWVSNPSA-N
XLogP5.03
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142279123) is fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(CNC(=O)OC(C)(C)C)Oc1ccc(F)c(Cl)c1[C@H](C)Nc1ccn2ncc(C(=O)OF)c2n1.
What is the InChIKey of fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HONATVBXQUZMEK-ABLWVSNPSA-N. The full InChI is InChI=1S/C23H26ClF2N5O5/c1-12(10-27-22(33)35-23(3,4)5)34-16-7-6-15(25)19(24)18(16)13(2)29-17-8-9-31-20(30-17)14(11-28-31)21(32)36-26/h6-9,11-13H,10H2,1-5H3,(H,27,33)(H,29,30)/t12?,13-/m0/s1.
What are the key properties of fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 525.94 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-[[(1S)-1-[2-chloro-3-fluoro-6-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142279123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).