(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

C22H24F2N6O2 — CID 129214651

IUPAC(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@H]1O
InChIInChI=1S/C22H24F2N6O2/c1-13-11-28(12-19(13)31)22(32)26-17-10-25-30-8-6-20(27-21(17)30)29-7-2-3-18(29)15-9-14(23)4-5-16(15)24/h4-6,8-10,13,18-19,31H,2-3,7,11-12H2,1H3,(H,26,32)/t13-,18-,19-/m1/s1
InChIKeyWORQKWSHVFINED-UPRAQXHNSA-N
MW442.47 g/mol
LogP3.19
Rot. Bonds3

About (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide (PubChem CID 129214651) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
PubChem CID129214651
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@H]1O
InChIInChI=1S/C22H24F2N6O2/c1-13-11-28(12-19(13)31)22(32)26-17-10-25-30-8-6-20(27-21(17)30)29-7-2-3-18(29)15-9-14(23)4-5-16(15)24/h4-6,8-10,13,18-19,31H,2-3,7,11-12H2,1H3,(H,26,32)/t13-,18-,19-/m1/s1
InChIKeyWORQKWSHVFINED-UPRAQXHNSA-N
XLogP3.19
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide (CID 129214651) is (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide is C[C@@H]1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C[C@H]1O.
What is the InChIKey of (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide?
The InChIKey is WORQKWSHVFINED-UPRAQXHNSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-13-11-28(12-19(13)31)22(32)26-17-10-25-30-8-6-20(27-21(17)30)29-7-2-3-18(29)15-9-14(23)4-5-16(15)24/h4-6,8-10,13,18-19,31H,2-3,7,11-12H2,1H3,(H,26,32)/t13-,18-,19-/m1/s1.
What are the key properties of (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide?
(3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 129214651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).