2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

C28H36F2N8O5 — CID 146598380

IUPAC2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)O)C(C(C)(C)C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C28H36F2N8O5/c1-28(2,3)20-15-35(11-12-36(20)27(41)42)21-9-10-37-24(33-21)18(13-31-37)25(39)32-19-14-38(34-22(19)23(29)30)17-7-5-16(6-8-17)26(40)43-4/h9-10,13-14,16-17,20,23H,5-8,11-12,15H2,1-4H3,(H,32,39)(H,41,42)
InChIKeySHWSHPCVHCLMDQ-UHFFFAOYSA-N
MW602.64 g/mol
LogP4.23
Rot. Bonds6

About 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146598380) has the molecular formula C28H36F2N8O5 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
PubChem CID146598380
Molecular FormulaC28H36F2N8O5
Molecular Weight602.64 g/mol
Exact Mass602.28
IUPAC Name2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)O)C(C(C)(C)C)C5)nc34)c(C(F)F)n2)CC1
InChIInChI=1S/C28H36F2N8O5/c1-28(2,3)20-15-35(11-12-36(20)27(41)42)21-9-10-37-24(33-21)18(13-31-37)25(39)32-19-14-38(34-22(19)23(29)30)17-7-5-16(6-8-17)26(40)43-4/h9-10,13-14,16-17,20,23H,5-8,11-12,15H2,1-4H3,(H,32,39)(H,41,42)
InChIKeySHWSHPCVHCLMDQ-UHFFFAOYSA-N
XLogP4.23
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 146598380) is 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is COC(=O)C1CCC(n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)O)C(C(C)(C)C)C5)nc34)c(C(F)F)n2)CC1.
What is the InChIKey of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is SHWSHPCVHCLMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N8O5/c1-28(2,3)20-15-35(11-12-36(20)27(41)42)21-9-10-37-24(33-21)18(13-31-37)25(39)32-19-14-38(34-22(19)23(29)30)17-7-5-16(6-8-17)26(40)43-4/h9-10,13-14,16-17,20,23H,5-8,11-12,15H2,1-4H3,(H,32,39)(H,41,42).
What are the key properties of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 602.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146598380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).