4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide

C21H20ClF2N5O3 — CID 123720533

IUPAC4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESNC1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1O
InChIInChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31)
InChIKeyWJJBFLJOSVQWDJ-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.01
Rot. Bonds6

About 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide

4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 123720533) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID123720533
Molecular FormulaC21H20ClF2N5O3
Molecular Weight463.87 g/mol
Exact Mass463.12
IUPAC Name4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESNC1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1O
InChIInChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31)
InChIKeyWJJBFLJOSVQWDJ-UHFFFAOYSA-N
XLogP3.01
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-((3S,4S)-3-Amino-4-hydroxypyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-3-(3-methyl-1H-pyrazol-5-yl)benzamide
CID 89908197
N-(4-(Chlorodifluoromethoxy)phenyl)-4-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)-3-(1H-pyrazol-5-yl)benzamide
CID 118045025
4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 89907347
4-((3S,4S)-3,4-Dihydroxypyrrolidin-1-yl)-3-(1H-pyrrol-2-yl)-N-(4-(trifluoromethoxy)phenyl)benzamide
CID 118045014
4-((3S,4S)-3-Amino-4-hydroxypyrrolidin-1-yl)-N-(4-(chlorodifluoromethoxy)phenyl)-3-(1H-pyrazol-5-yl)benzamide
CID 118045026
1H-Pyrazole-3-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-(4-methoxy-phenyl)-amide
CID 3153606
N-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66927974
N-[4-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66927975
N-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 66928204
(2S)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 66928635
1-[2-[2-(2-Methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 66928637
(2R)-1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
CID 67193687

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide (CID 123720533) is 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is NC1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)CC1O.
What is the InChIKey of 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is WJJBFLJOSVQWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31).
What are the key properties of 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 463.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-hydroxypyrrolidin-1-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 123720533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).