(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one

C46H47F4N11O3 — CID 158841004

IUPAC(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCNCC1.O=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCOCC1
InChIInChI=1S/C23H24F2N6O.C23H23F2N5O2/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29;24-17-4-5-19(25)18(14-17)20-2-1-8-29(20)21-7-9-30-23(27-21)16(15-26-30)3-6-22(31)28-10-12-32-13-11-28/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2;3-7,9,14-15,20H,1-2,8,10-13H2/b2*6-3+/t2*20-/m11/s1
InChIKeyIYFYTZOXPQWDNG-UMQSIGTFSA-N
MW877.95 g/mol
LogP6.01
Rot. Bonds8

About (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one

(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 158841004) has the molecular formula C46H47F4N11O3 and a molecular weight of 877.95 g/mol. Its IUPAC name is (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID158841004
Molecular FormulaC46H47F4N11O3
Molecular Weight877.95 g/mol
Exact Mass877.38
IUPAC Name(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCNCC1.O=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCOCC1
InChIInChI=1S/C23H24F2N6O.C23H23F2N5O2/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29;24-17-4-5-19(25)18(14-17)20-2-1-8-29(20)21-7-9-30-23(27-21)16(15-26-30)3-6-22(31)28-10-12-32-13-11-28/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2;3-7,9,14-15,20H,1-2,8,10-13H2/b2*6-3+/t2*20-/m11/s1
InChIKeyIYFYTZOXPQWDNG-UMQSIGTFSA-N
XLogP6.01
TPSA128.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.95
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one with MolForge

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Related Compounds

1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 7
CID 44232914
1-{4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl}-3-pyridin-3-ylurea
CID 25195682
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869937
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 75593277
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-2-morpholinoisonicotinamide
CID 76282806
N-[6-[3-(4-fluorophenyl)-1-methyl-5-piperidin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241277
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-morpholin-4-ylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 90241355
2-Fluoro-N-(6-(2-(4-fluorophenyl)-6-morpholinoimidazo[1,2-a]pyridin-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 90241801
N-[6-[3-(4-fluorophenyl)-5-[1-(3-fluoropropyl)piperidin-4-yl]-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 90241963
N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-morpholinoisonicotinamide
CID 90246037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one (CID 158841004) is (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one is O=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCNCC1.O=C(/C=C/c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CCOCC1.
What is the InChIKey of (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is IYFYTZOXPQWDNG-UMQSIGTFSA-N. The full InChI is InChI=1S/C23H24F2N6O.C23H23F2N5O2/c24-17-4-5-19(25)18(14-17)20-2-1-10-30(20)21-7-11-31-23(28-21)16(15-27-31)3-6-22(32)29-12-8-26-9-13-29;24-17-4-5-19(25)18(14-17)20-2-1-8-29(20)21-7-9-30-23(27-21)16(15-26-30)3-6-22(31)28-10-12-32-13-11-28/h3-7,11,14-15,20,26H,1-2,8-10,12-13H2;3-7,9,14-15,20H,1-2,8,10-13H2/b2*6-3+/t2*20-/m11/s1.
What are the key properties of (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one?
(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 877.95 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 158841004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).