tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C24H32F4N4O2 — CID 162724017

IUPACtert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1cc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(F)(F)F)CC3)c(F)c2n1
InChIInChI=1S/C24H32F4N4O2/c1-14-12-18(16-6-5-11-31(13-16)22(33)34-23(2,3)4)32-21(29-14)19(25)20(30-32)15-7-9-17(10-8-15)24(26,27)28/h12,15-17H,5-11,13H2,1-4H3/t15?,16-,17?/m0/s1
InChIKeyUCTBKXZHCYMFAC-CGZBRXJRSA-N
MW484.54 g/mol
LogP6.13
Rot. Bonds2

About tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 162724017) has the molecular formula C24H32F4N4O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID162724017
Molecular FormulaC24H32F4N4O2
Molecular Weight484.54 g/mol
Exact Mass484.25
IUPAC Nametert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1cc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(F)(F)F)CC3)c(F)c2n1
InChIInChI=1S/C24H32F4N4O2/c1-14-12-18(16-6-5-11-31(13-16)22(33)34-23(2,3)4)32-21(29-14)19(25)20(30-32)15-7-9-17(10-8-15)24(26,27)28/h12,15-17H,5-11,13H2,1-4H3/t15?,16-,17?/m0/s1
InChIKeyUCTBKXZHCYMFAC-CGZBRXJRSA-N
XLogP6.13
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
tert-butyl 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590
tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 169049590
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
propan-2-yl (3S,4R)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724139
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 162724017) is tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1cc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n2nc(C3CCC(C(F)(F)F)CC3)c(F)c2n1.
What is the InChIKey of tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is UCTBKXZHCYMFAC-CGZBRXJRSA-N. The full InChI is InChI=1S/C24H32F4N4O2/c1-14-12-18(16-6-5-11-31(13-16)22(33)34-23(2,3)4)32-21(29-14)19(25)20(30-32)15-7-9-17(10-8-15)24(26,27)28/h12,15-17H,5-11,13H2,1-4H3/t15?,16-,17?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-fluoro-5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162724017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).