(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

C22H22F4N6O2 — CID 46189278

IUPAC(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C22H22F4N6O2/c23-13-3-4-16(22(24,25)26)15(10-13)18-2-1-7-31(18)19-6-9-32-20(29-19)17(11-27-32)28-21(34)30-8-5-14(33)12-30/h3-4,6,9-11,14,18,33H,1-2,5,7-8,12H2,(H,28,34)/t14-,18+/m0/s1
InChIKeyLUIHHEKOUMPZBZ-KBXCAEBGSA-N
MW478.45 g/mol
LogP3.83
Rot. Bonds3

About (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 46189278) has the molecular formula C22H22F4N6O2 and a molecular weight of 478.45 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID46189278
Molecular FormulaC22H22F4N6O2
Molecular Weight478.45 g/mol
Exact Mass478.17
IUPAC Name(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESO=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C22H22F4N6O2/c23-13-3-4-16(22(24,25)26)15(10-13)18-2-1-7-31(18)19-6-9-32-20(29-19)17(11-27-32)28-21(34)30-8-5-14(33)12-30/h3-4,6,9-11,14,18,33H,1-2,5,7-8,12H2,(H,28,34)/t14-,18+/m0/s1
InChIKeyLUIHHEKOUMPZBZ-KBXCAEBGSA-N
XLogP3.83
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 46189278) is (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is LUIHHEKOUMPZBZ-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H22F4N6O2/c23-13-3-4-16(22(24,25)26)15(10-13)18-2-1-7-31(18)19-6-9-32-20(29-19)17(11-27-32)28-21(34)30-8-5-14(33)12-30/h3-4,6,9-11,14,18,33H,1-2,5,7-8,12H2,(H,28,34)/t14-,18+/m0/s1.
What are the key properties of (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide?
(3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 478.45 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 46189278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).