ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate

C21H17FN6O3 — CID 59723111

IUPACethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2[nH]1
InChIInChI=1S/C21H17FN6O3/c1-2-31-21(30)17-8-11-7-13(22)12(9-15(11)25-17)19-23-4-3-14(26-19)16-10-18-20(29)24-5-6-28(18)27-16/h3-4,7-10,25H,2,5-6H2,1H3,(H,24,29)
InChIKeyMHTXESUTDSMJRU-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.55
Rot. Bonds4

About ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate

ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate (PubChem CID 59723111) has the molecular formula C21H17FN6O3 and a molecular weight of 420.40 g/mol. Its IUPAC name is ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate
PubChem CID59723111
Molecular FormulaC21H17FN6O3
Molecular Weight420.40 g/mol
Exact Mass420.13
IUPAC Nameethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(F)c(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2[nH]1
InChIInChI=1S/C21H17FN6O3/c1-2-31-21(30)17-8-11-7-13(22)12(9-15(11)25-17)19-23-4-3-14(26-19)16-10-18-20(29)24-5-6-28(18)27-16/h3-4,7-10,25H,2,5-6H2,1H3,(H,24,29)
InChIKeyMHTXESUTDSMJRU-UHFFFAOYSA-N
XLogP2.55
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate (CID 59723111) is ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(F)c(-c3nccc(-c4cc5n(n4)CCNC5=O)n3)cc2[nH]1.
What is the InChIKey of ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate?
The InChIKey is MHTXESUTDSMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3/c1-2-31-21(30)17-8-11-7-13(22)12(9-15(11)25-17)19-23-4-3-14(26-19)16-10-18-20(29)24-5-6-28(18)27-16/h3-4,7-10,25H,2,5-6H2,1H3,(H,24,29).
What are the key properties of ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate?
ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate has a molecular weight of 420.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-6-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 59723111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).