3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide

C21H20F2N4O2 — CID 99741627

IUPAC3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1F
InChIInChI=1S/C21H20F2N4O2/c1-29-19-7-4-14(10-17(19)23)21(28)24-16-8-9-27(12-16)20-11-18(25-26-20)13-2-5-15(22)6-3-13/h2-7,10-11,16H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyLEUYECHCPBGAAD-MRXNPFEDSA-N
MW398.41 g/mol
LogP3.37
Rot. Bonds5

About 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide

3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide (PubChem CID 99741627) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
PubChem CID99741627
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1F
InChIInChI=1S/C21H20F2N4O2/c1-29-19-7-4-14(10-17(19)23)21(28)24-16-8-9-27(12-16)20-11-18(25-26-20)13-2-5-15(22)6-3-13/h2-7,10-11,16H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyLEUYECHCPBGAAD-MRXNPFEDSA-N
XLogP3.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide?
The IUPAC name of 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide (CID 99741627) is 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide.
What is the SMILES notation for 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide?
The canonical SMILES for 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)cc1F.
What is the InChIKey of 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide?
The InChIKey is LEUYECHCPBGAAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-19-7-4-14(10-17(19)23)21(28)24-16-8-9-27(12-16)20-11-18(25-26-20)13-2-5-15(22)6-3-13/h2-7,10-11,16H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t16-/m1/s1.
What are the key properties of 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide?
3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide has a molecular weight of 398.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide is sourced from PubChem (CID 99741627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).