N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

C25H21ClF2N4O2 — CID 160909011

IUPACN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H21ClF2N4O2/c26-18-7-8-23(30-14-18)31-25(34)19-13-21(28)20(27)11-17(19)12-22(33)15-3-5-16(6-4-15)24(29)32-9-1-2-10-32/h3-8,11,13-14,29H,1-2,9-10,12H2,(H,30,31,34)/b29-24-
InChIKeySQNIDBJHBXPQPW-OLFWJLLRSA-N
MW482.92 g/mol
LogP5.11
Rot. Bonds6

About N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide

N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (PubChem CID 160909011) has the molecular formula C25H21ClF2N4O2 and a molecular weight of 482.92 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
PubChem CID160909011
Molecular FormulaC25H21ClF2N4O2
Molecular Weight482.92 g/mol
Exact Mass482.13
IUPAC NameN-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H21ClF2N4O2/c26-18-7-8-23(30-14-18)31-25(34)19-13-21(28)20(27)11-17(19)12-22(33)15-3-5-16(6-4-15)24(29)32-9-1-2-10-32/h3-8,11,13-14,29H,1-2,9-10,12H2,(H,30,31,34)/b29-24-
InChIKeySQNIDBJHBXPQPW-OLFWJLLRSA-N
XLogP5.11
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.92
LogP ≤ 55.11
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
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
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
4-benzoyl-N-pyridin-2-ylbenzamide
CID 17397380
4-benzoyl-N-(5-methylpyridin-2-yl)benzamide
CID 24980870
N-(5-chloro-2-pyridinyl)-2-methylbenzamide
CID 758009

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide (CID 160909011) is N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is [H]/N=C(/c1ccc(C(=O)Cc2cc(F)c(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?
The InChIKey is SQNIDBJHBXPQPW-OLFWJLLRSA-N. The full InChI is InChI=1S/C25H21ClF2N4O2/c26-18-7-8-23(30-14-18)31-25(34)19-13-21(28)20(27)11-17(19)12-22(33)15-3-5-16(6-4-15)24(29)32-9-1-2-10-32/h3-8,11,13-14,29H,1-2,9-10,12H2,(H,30,31,34)/b29-24-.
What are the key properties of N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide?
N-(5-chloro-2-pyridinyl)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide has a molecular weight of 482.92 g/mol, XLogP of 5.11, 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)-4,5-difluoro-2-[2-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 160909011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).