ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

C20H24F3N5O4 — CID 1257293

IUPACethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N5O4/c1-2-31-19(30)27-7-5-12(6-8-27)25-18(29)13-11-24-28-16(20(21,22)23)10-14(26-17(13)28)15-4-3-9-32-15/h3-4,9,11-12,14,16,26H,2,5-8,10H2,1H3,(H,25,29)/t14-,16+/m1/s1
InChIKeyYSMNZRXMNJGVBK-ZBFHGGJFSA-N
MW455.44 g/mol
LogP3.49
Rot. Bonds4

About ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 1257293) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID1257293
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Nameethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N5O4/c1-2-31-19(30)27-7-5-12(6-8-27)25-18(29)13-11-24-28-16(20(21,22)23)10-14(26-17(13)28)15-4-3-9-32-15/h3-4,9,11-12,14,16,26H,2,5-8,10H2,1H3,(H,25,29)/t14-,16+/m1/s1
InChIKeyYSMNZRXMNJGVBK-ZBFHGGJFSA-N
XLogP3.49
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl (5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135827678
5-(furan-2-yl)-N-propyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133842
ethyl 4-[[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 2981143
5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133851
5-(furan-2-yl)-N-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135619777
(5S,7S)-5-(furan-2-yl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135608624
(5S,7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935883
N-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2974440
(5S,7R)-5-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127528
(5S,7S)-5-(furan-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135726044
ethyl 4-[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 136853731
(5R,7R)-N-(2,5-dimethoxyphenyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136786022

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 1257293) is ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is YSMNZRXMNJGVBK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c1-2-31-19(30)27-7-5-12(6-8-27)25-18(29)13-11-24-28-16(20(21,22)23)10-14(26-17(13)28)15-4-3-9-32-15/h3-4,9,11-12,14,16,26H,2,5-8,10H2,1H3,(H,25,29)/t14-,16+/m1/s1.
What are the key properties of ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5R,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 1257293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).