1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

C29H29F2N7O4S — CID 53377814

IUPAC1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea
SMILESCc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)NC4CC4)cnn23)c1
InChIInChI=1S/C29H29F2N7O4S/c1-17-2-9-23(31)24(14-17)35-26-22(28(39)37-12-10-19(11-13-37)18-3-5-20(30)6-4-18)15-32-27-25(16-33-38(26)27)43(41,42)36-29(40)34-21-7-8-21/h2-6,9,14-16,19,21,35H,7-8,10-13H2,1H3,(H2,34,36,40)
InChIKeyLYYATWSOAYDERR-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.23
Rot. Bonds7

About 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea

1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea (PubChem CID 53377814) has the molecular formula C29H29F2N7O4S and a molecular weight of 609.66 g/mol. Its IUPAC name is 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea
PubChem CID53377814
Molecular FormulaC29H29F2N7O4S
Molecular Weight609.66 g/mol
Exact Mass609.20
IUPAC Name1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea
SMILESCc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)NC4CC4)cnn23)c1
InChIInChI=1S/C29H29F2N7O4S/c1-17-2-9-23(31)24(14-17)35-26-22(28(39)37-12-10-19(11-13-37)18-3-5-20(30)6-4-18)15-32-27-25(16-33-38(26)27)43(41,42)36-29(40)34-21-7-8-21/h2-6,9,14-16,19,21,35H,7-8,10-13H2,1H3,(H2,34,36,40)
InChIKeyLYYATWSOAYDERR-UHFFFAOYSA-N
XLogP4.23
TPSA137.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea?
The IUPAC name of 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea (CID 53377814) is 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea?
The canonical SMILES for 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea is Cc1ccc(F)c(Nc2c(C(=O)N3CCC(c4ccc(F)cc4)CC3)cnc3c(S(=O)(=O)NC(=O)NC4CC4)cnn23)c1.
What is the InChIKey of 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea?
The InChIKey is LYYATWSOAYDERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4S/c1-17-2-9-23(31)24(14-17)35-26-22(28(39)37-12-10-19(11-13-37)18-3-5-20(30)6-4-18)15-32-27-25(16-33-38(26)27)43(41,42)36-29(40)34-21-7-8-21/h2-6,9,14-16,19,21,35H,7-8,10-13H2,1H3,(H2,34,36,40).
What are the key properties of 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea?
1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea has a molecular weight of 609.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[7-(2-fluoro-5-methylanilino)-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylurea is sourced from PubChem (CID 53377814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).