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

C28H26ClF2N7O4S — CID 53377812

IUPAC1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea
SMILESO=C(NC1CC1)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H26ClF2N7O4S/c29-22-13-19(31)5-8-23(22)35-25-21(27(39)37-11-9-17(10-12-37)16-1-3-18(30)4-2-16)14-32-26-24(15-33-38(25)26)43(41,42)36-28(40)34-20-6-7-20/h1-5,8,13-15,17,20,35H,6-7,9-12H2,(H2,34,36,40)
InChIKeyLQZLNXONUVQVKC-UHFFFAOYSA-N
MW630.08 g/mol
LogP4.57
Rot. Bonds7

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

1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea (PubChem CID 53377812) has the molecular formula C28H26ClF2N7O4S and a molecular weight of 630.08 g/mol. Its IUPAC name is 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea.

Molecular Properties

Compound Name1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea
PubChem CID53377812
Molecular FormulaC28H26ClF2N7O4S
Molecular Weight630.08 g/mol
Exact Mass629.14
IUPAC Name1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea
SMILESO=C(NC1CC1)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12
InChIInChI=1S/C28H26ClF2N7O4S/c29-22-13-19(31)5-8-23(22)35-25-21(27(39)37-11-9-17(10-12-37)16-1-3-18(30)4-2-16)14-32-26-24(15-33-38(25)26)43(41,42)36-28(40)34-20-6-7-20/h1-5,8,13-15,17,20,35H,6-7,9-12H2,(H2,34,36,40)
InChIKeyLQZLNXONUVQVKC-UHFFFAOYSA-N
XLogP4.57
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.08
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea?
The IUPAC name of 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea (CID 53377812) is 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea.
What is the SMILES notation for 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea?
The canonical SMILES for 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea is O=C(NC1CC1)NS(=O)(=O)c1cnn2c(Nc3ccc(F)cc3Cl)c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc12.
What is the InChIKey of 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea?
The InChIKey is LQZLNXONUVQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O4S/c29-22-13-19(31)5-8-23(22)35-25-21(27(39)37-11-9-17(10-12-37)16-1-3-18(30)4-2-16)14-32-26-24(15-33-38(25)26)43(41,42)36-28(40)34-20-6-7-20/h1-5,8,13-15,17,20,35H,6-7,9-12H2,(H2,34,36,40).
What are the key properties of 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea?
1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea has a molecular weight of 630.08 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chloro-4-fluoroanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-cyclopropylurea is sourced from PubChem (CID 53377812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).