N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide

C49H45Cl2F2N11O4S — CID 158752866

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C25H24ClFN6O2.C24H21ClFN5O2S/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22;25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35);1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b28-23-;27-22-
InChIKeyINRUGSPUYQJMFJ-MWLAABRSSA-N
MW992.94 g/mol
LogP8.70
Rot. Bonds10

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide (PubChem CID 158752866) has the molecular formula C49H45Cl2F2N11O4S and a molecular weight of 992.94 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
PubChem CID158752866
Molecular FormulaC49H45Cl2F2N11O4S
Molecular Weight992.94 g/mol
Exact Mass991.27
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1
InChIInChI=1S/C25H24ClFN6O2.C24H21ClFN5O2S/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22;25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35);1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b28-23-;27-22-
InChIKeyINRUGSPUYQJMFJ-MWLAABRSSA-N
XLogP8.70
TPSA199.60 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.94
LogP ≤ 58.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

CID 89305448
CID 89305448
2-fluoro-N-[2-[[5-(iodomethyl)-2-pyridinyl]carbamoyl]phenyl]-4-(thiomorpholine-4-carboximidoyl)benzamide
CID 89387203
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311
N-(5-chloro-2-pyridinyl)-2-[[4-(piperazine-1-carboximidoyl)phenyl]methylamino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(thiomorpholine-4-carboximidoyl)phenyl]methylamino]benzamide
CID 162052447
N-(5-chloro-2-pyridinyl)-2-[2-[4-(thiomorpholine-4-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 159635718
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
5-chloro-N-(5-chloro-2-pyridinyl)-3-(dimethylamino)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727864
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[2-fluoro-4-[4-(hydroxymethyl)piperidine-1-carboximidoyl]benzoyl]amino]benzamide
CID 10230352
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-ethanimidoyl-2-(methylamino)benzamide
CID 140603963
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[2-fluoro-4-(piperidine-1-carboximidoyl)phenyl]-2-oxoethyl]-3-methoxybenzamide;methane
CID 158673268

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide (CID 158752866) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCN(C)CC1.[H]/N=C(/c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCSCC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
The InChIKey is INRUGSPUYQJMFJ-MWLAABRSSA-N. The full InChI is InChI=1S/C25H24ClFN6O2.C24H21ClFN5O2S/c1-32-10-12-33(13-11-32)23(28)16-6-8-18(20(27)14-16)24(34)30-21-5-3-2-4-19(21)25(35)31-22-9-7-17(26)15-29-22;25-16-6-8-21(28-14-16)30-24(33)18-3-1-2-4-20(18)29-23(32)17-7-5-15(13-19(17)26)22(27)31-9-11-34-12-10-31/h2-9,14-15,28H,10-13H2,1H3,(H,30,34)(H,29,31,35);1-8,13-14,27H,9-12H2,(H,29,32)(H,28,30,33)/b28-23-;27-22-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide has a molecular weight of 992.94 g/mol, XLogP of 8.70, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(4-methylpiperazine-1-carboximidoyl)benzamide;N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-(thiomorpholine-4-carboximidoyl)benzamide is sourced from PubChem (CID 158752866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).