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

C21H22F2N6O2 — CID 156673867

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CCN(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)[C@]1([2H])c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18-/m0/s1/i2D2,18D
InChIKeyNYNZQNWKBKUAII-MGOMATAMSA-N
MW431.46 g/mol
LogP2.95
Rot. Bonds3

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

(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 156673867) has the molecular formula C21H22F2N6O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID156673867
Molecular FormulaC21H22F2N6O2
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CCN(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)[C@]1([2H])c1cc(F)ccc1F
InChIInChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18-/m0/s1/i2D2,18D
InChIKeyNYNZQNWKBKUAII-MGOMATAMSA-N
XLogP2.95
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (CID 156673867) is (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is [2H]C1([2H])CCN(c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)[C@]1([2H])c1cc(F)ccc1F.
What is the InChIKey of (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is NYNZQNWKBKUAII-MGOMATAMSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18-/m0/s1/i2D2,18D.
What are the key properties of (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 156673867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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