N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide

C20H21ClFN7O2 — CID 144947244

IUPACN-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C(\N)c1c(F)ccc(N2CCC(NC(=O)c3ccc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O
InChIInChI=1S/C20H21ClFN7O2/c21-14-7-12(29(9-23)10-24)1-2-13(14)20(31)27-11-5-6-28(8-11)16-4-3-15(22)17(18(16)30)19(25)26/h1-4,7,9-11,23-24,30H,5-6,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+
InChIKeyCLFJIKWXJVFMEV-WDBPGAOMSA-N
MW445.89 g/mol
LogP2.50
Rot. Bonds7

About N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide

N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide (PubChem CID 144947244) has the molecular formula C20H21ClFN7O2 and a molecular weight of 445.89 g/mol. Its IUPAC name is N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide
PubChem CID144947244
Molecular FormulaC20H21ClFN7O2
Molecular Weight445.89 g/mol
Exact Mass445.14
IUPAC NameN-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide
SMILES[H]/N=C(\N)c1c(F)ccc(N2CCC(NC(=O)c3ccc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O
InChIInChI=1S/C20H21ClFN7O2/c21-14-7-12(29(9-23)10-24)1-2-13(14)20(31)27-11-5-6-28(8-11)16-4-3-15(22)17(18(16)30)19(25)26/h1-4,7,9-11,23-24,30H,5-6,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+
InChIKeyCLFJIKWXJVFMEV-WDBPGAOMSA-N
XLogP2.50
TPSA153.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.89
LogP ≤ 52.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-carbamimidoyl-2-hydroxyphenyl)pyrrolidin-3-yl]-2,6-dichloro-4-(dimethanimidoylamino)benzamide
CID 167106282
N-[(3R)-1-(3-amino-4-chloro-[1,2]oxazolo[5,4-c]pyridin-7-yl)pyrrolidin-3-yl]-2-chloro-4-[methanimidoyl-(2,2,2-trifluoroethanimidoyl)amino]benzamide
CID 162595114
N-[(3R)-1-(4-carbamimidoyl-5-chloro-3-hydroxy-2-pyridinyl)pyrrolidin-3-yl]-2-chloro-4-(1-methyl-6-oxopyridazin-3-yl)benzamide
CID 136928985
N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-hydroxy-3-methylbenzamide
CID 86896565
2,4-dichloro-N-[1-[2-(cyclopropylmethylcarbamoyl)phenyl]piperidin-4-yl]benzamide
CID 42848150
5-chloro-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678819
2,4-dichloro-N-(1-cyclohexylpyrrolidin-3-yl)benzamide
CID 12898848
N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 114089074
N-[1-[2-[benzyl(ethyl)carbamoyl]phenyl]piperidin-4-yl]-2,4-dichlorobenzamide
CID 42848423
4-chloro-N-(1-cyclopropylpiperidin-4-yl)-2-fluorobenzamide
CID 46548528
3,5-dichloro-2-hydroxy-N-[(3S)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]benzamide
CID 144738035
2-(4-tert-butylpiperidin-1-yl)-4-chlorobenzenecarboximidamide
CID 63094202

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide?
The IUPAC name of N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide (CID 144947244) is N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide.
What is the SMILES notation for N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide?
The canonical SMILES for N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide is [H]/N=C(\N)c1c(F)ccc(N2CCC(NC(=O)c3ccc(N(/C=N/[H])/C=N/[H])cc3Cl)C2)c1O.
What is the InChIKey of N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide?
The InChIKey is CLFJIKWXJVFMEV-WDBPGAOMSA-N. The full InChI is InChI=1S/C20H21ClFN7O2/c21-14-7-12(29(9-23)10-24)1-2-13(14)20(31)27-11-5-6-28(8-11)16-4-3-15(22)17(18(16)30)19(25)26/h1-4,7,9-11,23-24,30H,5-6,8H2,(H3,25,26)(H,27,31)/b23-9+,24-10+.
What are the key properties of N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide?
N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide has a molecular weight of 445.89 g/mol, XLogP of 2.50, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-carbamimidoyl-4-fluoro-2-hydroxyphenyl)pyrrolidin-3-yl]-2-chloro-4-(dimethanimidoylamino)benzamide is sourced from PubChem (CID 144947244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).