N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

C25H22ClFN4O2 — CID 59585446

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22ClFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-
InChIKeyRKJUBILVYPGYOR-COOPMVRXSA-N
MW464.93 g/mol
LogP4.97
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide

N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 59585446) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
PubChem CID59585446
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1
InChIInChI=1S/C25H22ClFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-
InChIKeyRKJUBILVYPGYOR-COOPMVRXSA-N
XLogP4.97
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
3-chloro-N-[5-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]-2-pyridinyl]benzamide
CID 138544107
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(N,N-dimethylcarbamimidoyl)phenyl]benzoyl]amino]benzamide
CID 10075735
N-[(2R)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 10347471
N-[(2S)-4-[(5-chloro-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393407
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-ethylbenzamide
CID 44565624
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-[(dimethylamino)methyl]phenyl]benzoyl]amino]benzamide
CID 52941698
4-[(4-chlorophenyl)carbamoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]-N-(5-fluoro-2-pyridinyl)-3-methylbenzamide
CID 168274423
4-[(4-chlorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-(5-fluoro-2-pyridinyl)-3-methylbenzamide
CID 168293964
ST50631408
CID 3929829

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide (CID 59585446) is N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is RKJUBILVYPGYOR-COOPMVRXSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c26-18-8-10-23(29-15-18)30-25(33)19-6-2-1-5-16(19)14-22(32)20-9-7-17(13-21(20)27)24(28)31-11-3-4-12-31/h1-2,5-10,13,15,28H,3-4,11-12,14H2,(H,29,30,33)/b28-24-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 464.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 59585446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).