N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide

C26H26F2N6O3S — CID 165112387

IUPACN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide
SMILESCCS(=O)(=O)NCc1ccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1
InChIInChI=1S/C26H26F2N6O3S/c1-2-38(36,37)30-15-17-5-7-18(8-6-17)26(35)31-22-16-29-34-13-11-24(32-25(22)34)33-12-3-4-23(33)20-14-19(27)9-10-21(20)28/h5-11,13-14,16,23,30H,2-4,12,15H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyVFWZEMIPXRZJDU-HSZRJFAPSA-N
MW540.60 g/mol
LogP4.04
Rot. Bonds8

About N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide

N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide (PubChem CID 165112387) has the molecular formula C26H26F2N6O3S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide
PubChem CID165112387
Molecular FormulaC26H26F2N6O3S
Molecular Weight540.60 g/mol
Exact Mass540.18
IUPAC NameN-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide
SMILESCCS(=O)(=O)NCc1ccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1
InChIInChI=1S/C26H26F2N6O3S/c1-2-38(36,37)30-15-17-5-7-18(8-6-17)26(35)31-22-16-29-34-13-11-24(32-25(22)34)33-12-3-4-23(33)20-14-19(27)9-10-21(20)28/h5-11,13-14,16,23,30H,2-4,12,15H2,1H3,(H,31,35)/t23-/m1/s1
InChIKeyVFWZEMIPXRZJDU-HSZRJFAPSA-N
XLogP4.04
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
Imidazo[1,2-b]pyridazine derivative 7
CID 46182706
N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70691959
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
2-amino-6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155550913
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 44199425
2,6-difluoro-N-(3-propan-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223152
N-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223205
2,6-difluoro-N-(3-iodo-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223207
2,6-difluoro-N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 44223692
N-(3-cyclopropyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223693
N-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 44223890

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide?
The IUPAC name of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide (CID 165112387) is N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide.
What is the SMILES notation for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide?
The canonical SMILES for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide is CCS(=O)(=O)NCc1ccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cc1.
What is the InChIKey of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide?
The InChIKey is VFWZEMIPXRZJDU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26F2N6O3S/c1-2-38(36,37)30-15-17-5-7-18(8-6-17)26(35)31-22-16-29-34-13-11-24(32-25(22)34)33-12-3-4-23(33)20-14-19(27)9-10-21(20)28/h5-11,13-14,16,23,30H,2-4,12,15H2,1H3,(H,31,35)/t23-/m1/s1.
What are the key properties of N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide?
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide has a molecular weight of 540.60 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-[(ethylsulfonylamino)methyl]benzamide is sourced from PubChem (CID 165112387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).