(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C21H20FN5O3 — CID 110198759

IUPAC(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H20FN5O3/c1-23-20(28)19-9-16(30-15-3-2-8-24-11-15)12-27(19)21(29)18-10-17(25-26-18)13-4-6-14(22)7-5-13/h2-8,10-11,16,19H,9,12H2,1H3,(H,23,28)(H,25,26)/t16-,19-/m0/s1
InChIKeyCAGUBLSNKZSAIR-LPHOPBHVSA-N
MW409.42 g/mol
LogP2.02
Rot. Bonds5

About (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198759) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198759
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H20FN5O3/c1-23-20(28)19-9-16(30-15-3-2-8-24-11-15)12-27(19)21(29)18-10-17(25-26-18)13-4-6-14(22)7-5-13/h2-8,10-11,16,19H,9,12H2,1H3,(H,23,28)(H,25,26)/t16-,19-/m0/s1
InChIKeyCAGUBLSNKZSAIR-LPHOPBHVSA-N
XLogP2.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198759) is (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is CAGUBLSNKZSAIR-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-23-20(28)19-9-16(30-15-3-2-8-24-11-15)12-27(19)21(29)18-10-17(25-26-18)13-4-6-14(22)7-5-13/h2-8,10-11,16,19H,9,12H2,1H3,(H,23,28)(H,25,26)/t16-,19-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).