1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

C27H26Cl2FN7O4S — CID 53377811

IUPAC1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H26Cl2FN7O4S/c1-2-31-27(39)35-42(40,41)23-15-33-37-24(34-22-8-5-18(28)13-21(22)29)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-6-19(30)7-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39)
InChIKeyAAHOZNBHURSHHD-UHFFFAOYSA-N
MW634.52 g/mol
LogP4.95
Rot. Bonds7

About 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea

1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (PubChem CID 53377811) has the molecular formula C27H26Cl2FN7O4S and a molecular weight of 634.52 g/mol. Its IUPAC name is 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.

Molecular Properties

Compound Name1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
PubChem CID53377811
Molecular FormulaC27H26Cl2FN7O4S
Molecular Weight634.52 g/mol
Exact Mass633.11
IUPAC Name1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C27H26Cl2FN7O4S/c1-2-31-27(39)35-42(40,41)23-15-33-37-24(34-22-8-5-18(28)13-21(22)29)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-6-19(30)7-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39)
InChIKeyAAHOZNBHURSHHD-UHFFFAOYSA-N
XLogP4.95
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.52
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The IUPAC name of 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea (CID 53377811) is 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea.
What is the SMILES notation for 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The canonical SMILES for 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is CCNC(=O)NS(=O)(=O)c1cnn2c(Nc3ccc(Cl)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
The InChIKey is AAHOZNBHURSHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN7O4S/c1-2-31-27(39)35-42(40,41)23-15-33-37-24(34-22-8-5-18(28)13-21(22)29)20(14-32-25(23)37)26(38)36-11-9-17(10-12-36)16-3-6-19(30)7-4-16/h3-8,13-15,17,34H,2,9-12H2,1H3,(H2,31,35,39).
What are the key properties of 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea?
1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea has a molecular weight of 634.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,4-dichloroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea is sourced from PubChem (CID 53377811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).