benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C23H24F3N5O4 — CID 95802101

IUPACbenzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1
InChIInChI=1S/C23H24F3N5O4/c1-14-9-19(23(24,25)26)31-20(27-14)10-17(29-31)16-7-8-30(11-16)21(33)18(12-32)28-22(34)35-13-15-5-3-2-4-6-15/h2-6,9-10,16,18,32H,7-8,11-13H2,1H3,(H,28,34)/t16-,18-/m0/s1
InChIKeyCFOJGDXWFCCMFZ-WMZOPIPTSA-N
MW491.47 g/mol
LogP2.66
Rot. Bonds6

About benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 95802101) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID95802101
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Namebenzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1
InChIInChI=1S/C23H24F3N5O4/c1-14-9-19(23(24,25)26)31-20(27-14)10-17(29-31)16-7-8-30(11-16)21(33)18(12-32)28-22(34)35-13-15-5-3-2-4-6-15/h2-6,9-10,16,18,32H,7-8,11-13H2,1H3,(H,28,34)/t16-,18-/m0/s1
InChIKeyCFOJGDXWFCCMFZ-WMZOPIPTSA-N
XLogP2.66
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3-(4-fluorophenyl)-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 95802104
9H-fluoren-9-ylmethyl (3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 95802116
2-(4-fluorophenyl)sulfonyl-1-[(3R)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95802112
2-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 46955651
(5-methoxy-1H-indol-3-yl)-[3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 110243504
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[3-(1,3-benzothiazol-2-yl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70088060
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(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 benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 95802101) is benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)[C@H](CO)NC(=O)OCc4ccccc4)C3)cc2n1.
What is the InChIKey of benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is CFOJGDXWFCCMFZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-14-9-19(23(24,25)26)31-20(27-14)10-17(29-31)16-7-8-30(11-16)21(33)18(12-32)28-22(34)35-13-15-5-3-2-4-6-15/h2-6,9-10,16,18,32H,7-8,11-13H2,1H3,(H,28,34)/t16-,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 491.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-hydroxy-1-[(3S)-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 95802101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).