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

C21H22F2N6O3 — CID 46188929

IUPAC(3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C21H22F2N6O3/c22-12-3-4-14(23)13(8-12)16-2-1-6-28(16)19-5-7-29-20(26-19)15(9-24-29)25-21(32)27-10-17(30)18(31)11-27/h3-5,7-9,16-18,30-31H,1-2,6,10-11H2,(H,25,32)/t16-,17-,18-/m1/s1
InChIKeyLYQALTAJYRLACT-KZNAEPCWSA-N
MW444.44 g/mol
LogP1.92
Rot. Bonds3

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

(3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide (PubChem CID 46188929) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
PubChem CID46188929
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name(3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H](O)[C@H](O)C1
InChIInChI=1S/C21H22F2N6O3/c22-12-3-4-14(23)13(8-12)16-2-1-6-28(16)19-5-7-29-20(26-19)15(9-24-29)25-21(32)27-10-17(30)18(31)11-27/h3-5,7-9,16-18,30-31H,1-2,6,10-11H2,(H,25,32)/t16-,17-,18-/m1/s1
InChIKeyLYQALTAJYRLACT-KZNAEPCWSA-N
XLogP1.92
TPSA106.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide (CID 46188929) is (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1C[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
The InChIKey is LYQALTAJYRLACT-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c22-12-3-4-14(23)13(8-12)16-2-1-6-28(16)19-5-7-29-20(26-19)15(9-24-29)25-21(32)27-10-17(30)18(31)11-27/h3-5,7-9,16-18,30-31H,1-2,6,10-11H2,(H,25,32)/t16-,17-,18-/m1/s1.
What are the key properties of (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide?
(3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 46188929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).