N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide

C25H23ClFN5O4 — CID 18728095

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCOCC1
InChIInChI=1S/C25H23ClFN5O4/c1-35-17-4-6-21(19(13-17)25(34)31-22-7-3-16(26)14-29-22)30-24(33)18-5-2-15(12-20(18)27)23(28)32-8-10-36-11-9-32/h2-7,12-14,28H,8-11H2,1H3,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyCEXGQNDSCXNCLS-NFFVHWSESA-N
MW511.94 g/mol
LogP4.04
Rot. Bonds6

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide (PubChem CID 18728095) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
PubChem CID18728095
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCOCC1
InChIInChI=1S/C25H23ClFN5O4/c1-35-17-4-6-21(19(13-17)25(34)31-22-7-3-16(26)14-29-22)30-24(33)18-5-2-15(12-20(18)27)23(28)32-8-10-36-11-9-32/h2-7,12-14,28H,8-11H2,1H3,(H,30,33)(H,29,31,34)/b28-23-
InChIKeyCEXGQNDSCXNCLS-NFFVHWSESA-N
XLogP4.04
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide (CID 18728095) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N1CCOCC1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
The InChIKey is CEXGQNDSCXNCLS-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c1-35-17-4-6-21(19(13-17)25(34)31-22-7-3-16(26)14-29-22)30-24(33)18-5-2-15(12-20(18)27)23(28)32-8-10-36-11-9-32/h2-7,12-14,28H,8-11H2,1H3,(H,30,33)(H,29,31,34)/b28-23-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide has a molecular weight of 511.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-2-fluoro-4-(morpholine-4-carboximidoyl)benzamide is sourced from PubChem (CID 18728095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).