5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C45H34F2N12O4 — CID 146406349

IUPAC5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCCc3c(COC(=O)c4cnn5c(NCCc6c[nH]c7ccccc67)cc(-c6cncc(F)c6)nc45)[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C45H34F2N12O4/c46-28-13-26(17-48-20-28)37-15-41(58-42(56-37)33(22-53-58)44(60)61)51-12-10-32-31-6-2-4-8-36(31)55-39(32)24-63-45(62)34-23-54-59-40(16-38(57-43(34)59)27-14-29(47)21-49-18-27)50-11-9-25-19-52-35-7-3-1-5-30(25)35/h1-8,13-23,50-52,55H,9-12,24H2,(H,60,61)
InChIKeyLTCLDXORUUWDCR-UHFFFAOYSA-N
MW844.84 g/mol
LogP7.50
Rot. Bonds14

About 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146406349) has the molecular formula C45H34F2N12O4 and a molecular weight of 844.84 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID146406349
Molecular FormulaC45H34F2N12O4
Molecular Weight844.84 g/mol
Exact Mass844.28
IUPAC Name5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCCc3c(COC(=O)c4cnn5c(NCCc6c[nH]c7ccccc67)cc(-c6cncc(F)c6)nc45)[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12
InChIInChI=1S/C45H34F2N12O4/c46-28-13-26(17-48-20-28)37-15-41(58-42(56-37)33(22-53-58)44(60)61)51-12-10-32-31-6-2-4-8-36(31)55-39(32)24-63-45(62)34-23-54-59-40(16-38(57-43(34)59)27-14-29(47)21-49-18-27)50-11-9-25-19-52-35-7-3-1-5-30(25)35/h1-8,13-23,50-52,55H,9-12,24H2,(H,60,61)
InChIKeyLTCLDXORUUWDCR-UHFFFAOYSA-N
XLogP7.50
TPSA205.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.84
LogP ≤ 57.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146406349) is 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(NCCc3c(COC(=O)c4cnn5c(NCCc6c[nH]c7ccccc67)cc(-c6cncc(F)c6)nc45)[nH]c4ccccc34)cc(-c3cncc(F)c3)nc12.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LTCLDXORUUWDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34F2N12O4/c46-28-13-26(17-48-20-28)37-15-41(58-42(56-37)33(22-53-58)44(60)61)51-12-10-32-31-6-2-4-8-36(31)55-39(32)24-63-45(62)34-23-54-59-40(16-38(57-43(34)59)27-14-29(47)21-49-18-27)50-11-9-25-19-52-35-7-3-1-5-30(25)35/h1-8,13-23,50-52,55H,9-12,24H2,(H,60,61).
What are the key properties of 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 844.84 g/mol, XLogP of 7.50, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-7-[2-[2-[[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]oxymethyl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).