1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

C93H83F15N26O4 — CID 158423334

IUPAC1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@H]3c3cc(F)ccc3F)nc12.Cc1nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc2c1-c1cnn(C)c1
InChIInChI=1S/C21H20F2N6.C18H15F4N5O.3C18H16F3N5O/c1-13-20(14-11-24-27(2)12-14)21-25-19(7-9-29(21)26-13)28-8-3-4-18(28)16-10-15(22)5-6-17(16)23;1-9(28)15-16(23)25-27-5-4-14(24-17(15)27)26-8-18(21,22)7-13(26)11-6-10(19)2-3-12(11)20;3*1-9(27)16-17(22)24-26-5-4-15(23-18(16)26)25-8-11(20)7-14(25)12-6-10(19)2-3-13(12)21/h5-7,9-12,18H,3-4,8H2,1-2H3;2-6,13H,7-8H2,1H3,(H2,23,25);3*2-6,11,14H,7-8H2,1H3,(H2,22,24)/t18-;;2*11-,14+;11-,14-/m1.000/s1
InChIKeyHATCVVBKNNHVBO-QJKUJRAZSA-N
MW1913.83 g/mol
LogP16.68
Rot. Bonds15

About 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine

1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 158423334) has the molecular formula C93H83F15N26O4 and a molecular weight of 1913.83 g/mol. Its IUPAC name is 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID158423334
Molecular FormulaC93H83F15N26O4
Molecular Weight1913.83 g/mol
Exact Mass1912.69
IUPAC Name1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
SMILESCC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@H]3c3cc(F)ccc3F)nc12.Cc1nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc2c1-c1cnn(C)c1
InChIInChI=1S/C21H20F2N6.C18H15F4N5O.3C18H16F3N5O/c1-13-20(14-11-24-27(2)12-14)21-25-19(7-9-29(21)26-13)28-8-3-4-18(28)16-10-15(22)5-6-17(16)23;1-9(28)15-16(23)25-27-5-4-14(24-17(15)27)26-8-18(21,22)7-13(26)11-6-10(19)2-3-12(11)20;3*1-9(27)16-17(22)24-26-5-4-15(23-18(16)26)25-8-11(20)7-14(25)12-6-10(19)2-3-13(12)21/h5-7,9-12,18H,3-4,8H2,1-2H3;2-6,13H,7-8H2,1H3,(H2,23,25);3*2-6,11,14H,7-8H2,1H3,(H2,22,24)/t18-;;2*11-,14+;11-,14-/m1.000/s1
InChIKeyHATCVVBKNNHVBO-QJKUJRAZSA-N
XLogP16.68
TPSA357.33 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms138
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.83
LogP ≤ 516.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine (CID 158423334) is 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is CC(=O)c1c(N)nn2ccc(N3CC(F)(F)CC3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.CC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@H]3c3cc(F)ccc3F)nc12.Cc1nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc2c1-c1cnn(C)c1.
What is the InChIKey of 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is HATCVVBKNNHVBO-QJKUJRAZSA-N. The full InChI is InChI=1S/C21H20F2N6.C18H15F4N5O.3C18H16F3N5O/c1-13-20(14-11-24-27(2)12-14)21-25-19(7-9-29(21)26-13)28-8-3-4-18(28)16-10-15(22)5-6-17(16)23;1-9(28)15-16(23)25-27-5-4-14(24-17(15)27)26-8-18(21,22)7-13(26)11-6-10(19)2-3-12(11)20;3*1-9(27)16-17(22)24-26-5-4-15(23-18(16)26)25-8-11(20)7-14(25)12-6-10(19)2-3-13(12)21/h5-7,9-12,18H,3-4,8H2,1-2H3;2-6,13H,7-8H2,1H3,(H2,23,25);3*2-6,11,14H,7-8H2,1H3,(H2,22,24)/t18-;;2*11-,14+;11-,14-/m1.000/s1.
What are the key properties of 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine?
1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 1913.83 g/mol, XLogP of 16.68, 15 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[2-(2,5-difluorophenyl)-4,4-difluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;bis(1-[2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone);1-[2-amino-5-[(2S,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158423334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).