4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

C22H21F7N6O — CID 176845805

IUPAC4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC([C@@H](CNc2cc(C(F)(F)F)nc3cc(C(F)(F)F)nn23)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F7N6O/c23-14-3-1-12(2-4-14)15(13-5-7-34(8-6-13)20(30)36)11-31-18-9-16(21(24,25)26)32-19-10-17(22(27,28)29)33-35(18)19/h1-4,9-10,13,15,31H,5-8,11H2,(H2,30,36)/t15-/m0/s1
InChIKeyCRRTUCJKFJIKOW-HNNXBMFYSA-N
MW518.44 g/mol
LogP4.89
Rot. Bonds5

About 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide

4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 176845805) has the molecular formula C22H21F7N6O and a molecular weight of 518.44 g/mol. Its IUPAC name is 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID176845805
Molecular FormulaC22H21F7N6O
Molecular Weight518.44 g/mol
Exact Mass518.17
IUPAC Name4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC([C@@H](CNc2cc(C(F)(F)F)nc3cc(C(F)(F)F)nn23)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F7N6O/c23-14-3-1-12(2-4-14)15(13-5-7-34(8-6-13)20(30)36)11-31-18-9-16(21(24,25)26)32-19-10-17(22(27,28)29)33-35(18)19/h1-4,9-10,13,15,31H,5-8,11H2,(H2,30,36)/t15-/m0/s1
InChIKeyCRRTUCJKFJIKOW-HNNXBMFYSA-N
XLogP4.89
TPSA88.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (CID 176845805) is 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is NC(=O)N1CCC([C@@H](CNc2cc(C(F)(F)F)nc3cc(C(F)(F)F)nn23)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is CRRTUCJKFJIKOW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F7N6O/c23-14-3-1-12(2-4-14)15(13-5-7-34(8-6-13)20(30)36)11-31-18-9-16(21(24,25)26)32-19-10-17(22(27,28)29)33-35(18)19/h1-4,9-10,13,15,31H,5-8,11H2,(H2,30,36)/t15-/m0/s1.
What are the key properties of 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 518.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[[2,5-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-1-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 176845805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).