[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

C22H27F3N6O — CID 92579203

IUPAC[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[C@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)n[nH]1
InChIInChI=1S/C22H27F3N6O/c1-12(2)7-15-8-18(28-27-15)21(32)30-6-5-14(11-30)17-10-20-26-16(13(3)4)9-19(22(23,24)25)31(20)29-17/h8-10,12-14H,5-7,11H2,1-4H3,(H,27,28)/t14-/m0/s1
InChIKeyNFHXWDWAIBGPNX-AWEZNQCLSA-N
MW448.49 g/mol
LogP4.42
Rot. Bonds5

About [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 92579203) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID92579203
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Cc1cc(C(=O)N2CC[C@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)n[nH]1
InChIInChI=1S/C22H27F3N6O/c1-12(2)7-15-8-18(28-27-15)21(32)30-6-5-14(11-30)17-10-20-26-16(13(3)4)9-19(22(23,24)25)31(20)29-17/h8-10,12-14H,5-7,11H2,1-4H3,(H,27,28)/t14-/m0/s1
InChIKeyNFHXWDWAIBGPNX-AWEZNQCLSA-N
XLogP4.42
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 110238559
2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92580998
[3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110238477
2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238446
(5-propan-2-yl-1H-pyrazol-3-yl)-[3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110233960
1-benzofuran-2-yl-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243486
[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 46951323
(5-methoxy-1H-indol-3-yl)-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243504
2-[(3R)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]-5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 92563417
(5S)-5-[(2R)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 92580950
(2,4-dimethyl-1,3-thiazol-5-yl)-[(2S)-2-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92597695
(4,5-dimethoxy-1H-indol-2-yl)-[3-[5-ethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 46951326

Frequently Asked Questions

What is the IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 92579203) is [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is CC(C)Cc1cc(C(=O)N2CC[C@H](c3cc4nc(C(C)C)cc(C(F)(F)F)n4n3)C2)n[nH]1.
What is the InChIKey of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NFHXWDWAIBGPNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-12(2)7-15-8-18(28-27-15)21(32)30-6-5-14(11-30)17-10-20-26-16(13(3)4)9-19(22(23,24)25)31(20)29-17/h8-10,12-14H,5-7,11H2,1-4H3,(H,27,28)/t14-/m0/s1.
What are the key properties of [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 448.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methylpropyl)-1H-pyrazol-3-yl]-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92579203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).