tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C27H36F2N8O4 — CID 146598457

IUPACtert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CO)CC5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H36F2N8O4/c1-27(2,3)41-26(40)35-12-10-34(11-13-35)21-8-9-36-24(32-21)19(14-30-36)25(39)31-20-15-37(33-22(20)23(28)29)18-6-4-17(16-38)5-7-18/h8-9,14-15,17-18,23,38H,4-7,10-13,16H2,1-3H3,(H,31,39)
InChIKeyQBMMAUYDSQVLGH-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 146598457) has the molecular formula C27H36F2N8O4 and a molecular weight of 574.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID146598457
Molecular FormulaC27H36F2N8O4
Molecular Weight574.63 g/mol
Exact Mass574.28
IUPAC Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CO)CC5)nc4C(F)F)c3n2)CC1
InChIInChI=1S/C27H36F2N8O4/c1-27(2,3)41-26(40)35-12-10-34(11-13-35)21-8-9-36-24(32-21)19(14-30-36)25(39)31-20-15-37(33-22(20)23(28)29)18-6-4-17(16-38)5-7-18/h8-9,14-15,17-18,23,38H,4-7,10-13,16H2,1-3H3,(H,31,39)
InChIKeyQBMMAUYDSQVLGH-UHFFFAOYSA-N
XLogP3.90
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 146598457) is tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CO)CC5)nc4C(F)F)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is QBMMAUYDSQVLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N8O4/c1-27(2,3)41-26(40)35-12-10-34(11-13-35)21-8-9-36-24(32-21)19(14-30-36)25(39)31-20-15-37(33-22(20)23(28)29)18-6-4-17(16-38)5-7-18/h8-9,14-15,17-18,23,38H,4-7,10-13,16H2,1-3H3,(H,31,39).
What are the key properties of tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 574.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146598457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).