3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C21H20F2N4O2 — CID 99741777

IUPAC3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccc(F)c(F)c4)C3)n[nH]2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)14-4-7-17(22)18(23)10-14/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t15-/m1/s1
InChIKeyOFPFWGQUFRUWAH-OAHLLOKOSA-N
MW398.41 g/mol
LogP3.37
Rot. Bonds5

About 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 99741777) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID99741777
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccc(F)c(F)c4)C3)n[nH]2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)14-4-7-17(22)18(23)10-14/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t15-/m1/s1
InChIKeyOFPFWGQUFRUWAH-OAHLLOKOSA-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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Related Compounds

3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-methoxybenzamide
CID 99741627
4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888184
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91914563
3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528340
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741494
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 91888188
3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741798
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91904890
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
CID 99741786

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 99741777) is 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CC[C@@H](NC(=O)c4ccc(F)c(F)c4)C3)n[nH]2)cc1.
What is the InChIKey of 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is OFPFWGQUFRUWAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-29-16-5-2-13(3-6-16)19-11-20(26-25-19)27-9-8-15(12-27)24-21(28)14-4-7-17(22)18(23)10-14/h2-7,10-11,15H,8-9,12H2,1H3,(H,24,28)(H,25,26)/t15-/m1/s1.
What are the key properties of 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide 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 3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).