(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

C23H21F4N7O4 — CID 155245765

IUPAC(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](n2cc(NC(O)c3cnn4cccnc34)c(-c3cc(OC(F)F)ccc3OC(F)F)n2)C1=O
InChIInChI=1S/C23H21F4N7O4/c1-32-8-5-16(21(32)36)34-11-15(30-20(35)14-10-29-33-7-2-6-28-19(14)33)18(31-34)13-9-12(37-22(24)25)3-4-17(13)38-23(26)27/h2-4,6-7,9-11,16,20,22-23,30,35H,5,8H2,1H3/t16-,20?/m1/s1
InChIKeyNMFJBXKYSQMWRP-QRIPLOBPSA-N
MW535.46 g/mol
LogP3.30
Rot. Bonds9

About (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one

(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 155245765) has the molecular formula C23H21F4N7O4 and a molecular weight of 535.46 g/mol. Its IUPAC name is (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID155245765
Molecular FormulaC23H21F4N7O4
Molecular Weight535.46 g/mol
Exact Mass535.16
IUPAC Name(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](n2cc(NC(O)c3cnn4cccnc34)c(-c3cc(OC(F)F)ccc3OC(F)F)n2)C1=O
InChIInChI=1S/C23H21F4N7O4/c1-32-8-5-16(21(32)36)34-11-15(30-20(35)14-10-29-33-7-2-6-28-19(14)33)18(31-34)13-9-12(37-22(24)25)3-4-17(13)38-23(26)27/h2-4,6-7,9-11,16,20,22-23,30,35H,5,8H2,1H3/t16-,20?/m1/s1
InChIKeyNMFJBXKYSQMWRP-QRIPLOBPSA-N
XLogP3.30
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one (CID 155245765) is (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is CN1CC[C@@H](n2cc(NC(O)c3cnn4cccnc34)c(-c3cc(OC(F)F)ccc3OC(F)F)n2)C1=O.
What is the InChIKey of (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is NMFJBXKYSQMWRP-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H21F4N7O4/c1-32-8-5-16(21(32)36)34-11-15(30-20(35)14-10-29-33-7-2-6-28-19(14)33)18(31-34)13-9-12(37-22(24)25)3-4-17(13)38-23(26)27/h2-4,6-7,9-11,16,20,22-23,30,35H,5,8H2,1H3/t16-,20?/m1/s1.
What are the key properties of (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one?
(3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 535.46 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[2,5-bis(difluoromethoxy)phenyl]-4-[[hydroxy(pyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino]pyrazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155245765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).