tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C55H60Cl2F4N12O6 — CID 134538532

IUPACtert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)NC4CCC5(CC4)CCN(c4ccc(F)cc4Cl)C5=O)c3n2)CC1.Cc1cc(C(F)F)n2ncc(C(=O)NC3CCC4(CC3)CCN(c3ccc(F)cc3Cl)C4=O)c2n1
InChIInChI=1S/C31H37ClFN7O4.C24H23ClF3N5O2/c1-30(2,3)44-29(43)38-16-14-37(15-17-38)25-8-12-40-26(36-25)22(19-34-40)27(41)35-21-6-9-31(10-7-21)11-13-39(28(31)42)24-5-4-20(33)18-23(24)32;1-13-10-19(20(27)28)33-21(30-13)16(12-29-33)22(34)31-15-4-6-24(7-5-15)8-9-32(23(24)35)18-3-2-14(26)11-17(18)25/h4-5,8,12,18-19,21H,6-7,9-11,13-17H2,1-3H3,(H,35,41);2-3,10-12,15,20H,4-9H2,1H3,(H,31,34)
InChIKeyPARAWYKQSQOBLZ-UHFFFAOYSA-N
MW1132.06 g/mol
LogP9.54
Rot. Bonds8

About tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134538532) has the molecular formula C55H60Cl2F4N12O6 and a molecular weight of 1132.06 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134538532
Molecular FormulaC55H60Cl2F4N12O6
Molecular Weight1132.06 g/mol
Exact Mass1130.41
IUPAC Nametert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)NC4CCC5(CC4)CCN(c4ccc(F)cc4Cl)C5=O)c3n2)CC1.Cc1cc(C(F)F)n2ncc(C(=O)NC3CCC4(CC3)CCN(c3ccc(F)cc3Cl)C4=O)c2n1
InChIInChI=1S/C31H37ClFN7O4.C24H23ClF3N5O2/c1-30(2,3)44-29(43)38-16-14-37(15-17-38)25-8-12-40-26(36-25)22(19-34-40)27(41)35-21-6-9-31(10-7-21)11-13-39(28(31)42)24-5-4-20(33)18-23(24)32;1-13-10-19(20(27)28)33-21(30-13)16(12-29-33)22(34)31-15-4-6-24(7-5-15)8-9-32(23(24)35)18-3-2-14(26)11-17(18)25/h4-5,8,12,18-19,21H,6-7,9-11,13-17H2,1-3H3,(H,35,41);2-3,10-12,15,20H,4-9H2,1H3,(H,31,34)
InChIKeyPARAWYKQSQOBLZ-UHFFFAOYSA-N
XLogP9.54
TPSA191.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.06
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134538532) is tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)NC4CCC5(CC4)CCN(c4ccc(F)cc4Cl)C5=O)c3n2)CC1.Cc1cc(C(F)F)n2ncc(C(=O)NC3CCC4(CC3)CCN(c3ccc(F)cc3Cl)C4=O)c2n1.
What is the InChIKey of tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PARAWYKQSQOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN7O4.C24H23ClF3N5O2/c1-30(2,3)44-29(43)38-16-14-37(15-17-38)25-8-12-40-26(36-25)22(19-34-40)27(41)35-21-6-9-31(10-7-21)11-13-39(28(31)42)24-5-4-20(33)18-23(24)32;1-13-10-19(20(27)28)33-21(30-13)16(12-29-33)22(34)31-15-4-6-24(7-5-15)8-9-32(23(24)35)18-3-2-14(26)11-17(18)25/h4-5,8,12,18-19,21H,6-7,9-11,13-17H2,1-3H3,(H,35,41);2-3,10-12,15,20H,4-9H2,1H3,(H,31,34).
What are the key properties of tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1132.06 g/mol, XLogP of 9.54, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;N-[2-(2-chloro-4-fluorophenyl)-1-oxo-2-azaspiro[4.5]decan-8-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134538532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).