[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride

C26H31ClF2N8O2 — CID 162503221

IUPAC[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)O[C@@H](C)c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1.Cl
InChIInChI=1S/C26H30F2N8O2.ClH/c1-14(2)11-20(29)26(37)38-15(3)23-32-24(34-33-23)18-13-30-36-10-8-22(31-25(18)36)35-9-4-5-21(35)17-12-16(27)6-7-19(17)28;/h6-8,10,12-15,20-21H,4-5,9,11,29H2,1-3H3,(H,32,33,34);1H/t15-,20-,21+;/m0./s1
InChIKeyQMUOBNZCQNWNBS-OFFVSGHLSA-N
MW561.04 g/mol
LogP4.53
Rot. Bonds8

About [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride

[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride (PubChem CID 162503221) has the molecular formula C26H31ClF2N8O2 and a molecular weight of 561.04 g/mol. Its IUPAC name is [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride
PubChem CID162503221
Molecular FormulaC26H31ClF2N8O2
Molecular Weight561.04 g/mol
Exact Mass560.22
IUPAC Name[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)O[C@@H](C)c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1.Cl
InChIInChI=1S/C26H30F2N8O2.ClH/c1-14(2)11-20(29)26(37)38-15(3)23-32-24(34-33-23)18-13-30-36-10-8-22(31-25(18)36)35-9-4-5-21(35)17-12-16(27)6-7-19(17)28;/h6-8,10,12-15,20-21H,4-5,9,11,29H2,1-3H3,(H,32,33,34);1H/t15-,20-,21+;/m0./s1
InChIKeyQMUOBNZCQNWNBS-OFFVSGHLSA-N
XLogP4.53
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride?
The IUPAC name of [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride (CID 162503221) is [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride.
What is the SMILES notation for [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride?
The canonical SMILES for [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride is CC(C)C[C@H](N)C(=O)O[C@@H](C)c1nc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)n[nH]1.Cl.
What is the InChIKey of [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride?
The InChIKey is QMUOBNZCQNWNBS-OFFVSGHLSA-N. The full InChI is InChI=1S/C26H30F2N8O2.ClH/c1-14(2)11-20(29)26(37)38-15(3)23-32-24(34-33-23)18-13-30-36-10-8-22(31-25(18)36)35-9-4-5-21(35)17-12-16(27)6-7-19(17)28;/h6-8,10,12-15,20-21H,4-5,9,11,29H2,1-3H3,(H,32,33,34);1H/t15-,20-,21+;/m0./s1.
What are the key properties of [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride?
[(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride has a molecular weight of 561.04 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazol-5-yl]ethyl] (2S)-2-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 162503221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).