(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

C23H24FN7O2 — CID 71620931

IUPAC(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)n3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C23H24FN7O2/c1-14-11-31-21(27-22(14)29-12-15(10-25)19(32)13-29)9-17(28-31)18-6-2-3-8-30(18)23(33)16-5-4-7-20(24)26-16/h4-5,7,9,11,15,18-19,32H,2-3,6,8,12-13H2,1H3/t15-,18+,19+/m1/s1
InChIKeyHCFHPNKPOPHBPD-MNEFBYGVSA-N
MW449.49 g/mol
LogP2.26
Rot. Bonds3

About (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile

(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (PubChem CID 71620931) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
PubChem CID71620931
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)n3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1
InChIInChI=1S/C23H24FN7O2/c1-14-11-31-21(27-22(14)29-12-15(10-25)19(32)13-29)9-17(28-31)18-6-2-3-8-30(18)23(33)16-5-4-7-20(24)26-16/h4-5,7,9,11,15,18-19,32H,2-3,6,8,12-13H2,1H3/t15-,18+,19+/m1/s1
InChIKeyHCFHPNKPOPHBPD-MNEFBYGVSA-N
XLogP2.26
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile (CID 71620931) is (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)n3)cc2nc1N1C[C@@H](C#N)[C@@H](O)C1.
What is the InChIKey of (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
The InChIKey is HCFHPNKPOPHBPD-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-14-11-31-21(27-22(14)29-12-15(10-25)19(32)13-29)9-17(28-31)18-6-2-3-8-30(18)23(33)16-5-4-7-20(24)26-16/h4-5,7,9,11,15,18-19,32H,2-3,6,8,12-13H2,1H3/t15-,18+,19+/m1/s1.
What are the key properties of (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile?
(3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile has a molecular weight of 449.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-[(2S)-1-(6-fluoropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-hydroxypyrrolidine-3-carbonitrile is sourced from PubChem (CID 71620931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).