2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one

C47H40F2N12O — CID 175940231

IUPAC2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C47H40F2N12O/c1-27(37-25-56-60-43(17-41(58-46(37)60)31-15-33(48)23-50-19-31)52-13-11-29-21-54-39-9-5-3-7-35(29)39)45(62)28(2)38-26-57-61-44(18-42(59-47(38)61)32-16-34(49)24-51-20-32)53-14-12-30-22-55-40-10-6-4-8-36(30)40/h3-10,15-28,52-55H,11-14H2,1-2H3
InChIKeyRQDVLQXWRMKVPT-UHFFFAOYSA-N
MW826.92 g/mol
LogP8.92
Rot. Bonds14

About 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one

2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one (PubChem CID 175940231) has the molecular formula C47H40F2N12O and a molecular weight of 826.92 g/mol. Its IUPAC name is 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one
PubChem CID175940231
Molecular FormulaC47H40F2N12O
Molecular Weight826.92 g/mol
Exact Mass826.34
IUPAC Name2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C47H40F2N12O/c1-27(37-25-56-60-43(17-41(58-46(37)60)31-15-33(48)23-50-19-31)52-13-11-29-21-54-39-9-5-3-7-35(29)39)45(62)28(2)38-26-57-61-44(18-42(59-47(38)61)32-16-34(49)24-51-20-32)53-14-12-30-22-55-40-10-6-4-8-36(30)40/h3-10,15-28,52-55H,11-14H2,1-2H3
InChIKeyRQDVLQXWRMKVPT-UHFFFAOYSA-N
XLogP8.92
TPSA158.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.92
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one?
The IUPAC name of 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one (CID 175940231) is 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one is CC(C(=O)C(C)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12)c1cnn2c(NCCc3c[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one?
The InChIKey is RQDVLQXWRMKVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F2N12O/c1-27(37-25-56-60-43(17-41(58-46(37)60)31-15-33(48)23-50-19-31)52-13-11-29-21-54-39-9-5-3-7-35(29)39)45(62)28(2)38-26-57-61-44(18-42(59-47(38)61)32-16-34(49)24-51-20-32)53-14-12-30-22-55-40-10-6-4-8-36(30)40/h3-10,15-28,52-55H,11-14H2,1-2H3.
What are the key properties of 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one?
2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one has a molecular weight of 826.92 g/mol, XLogP of 8.92, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pentan-3-one is sourced from PubChem (CID 175940231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).