N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide

C30H25Cl2FN6O5 — CID 54755646

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)ncc2OC)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O5/c1-4-43-23-10-16(31)9-20(32)25(23)26-18-7-5-6-8-21(18)37-29(41)27(38-26)39-28(40)19-11-17(33)12-35-30(19)44-14-22-24(42-3)13-34-15(2)36-22/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyXAIYNYUAJZUOIG-UHFFFAOYSA-N
MW639.47 g/mol
LogP5.16
Rot. Bonds9

About N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide (PubChem CID 54755646) has the molecular formula C30H25Cl2FN6O5 and a molecular weight of 639.47 g/mol. Its IUPAC name is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide
PubChem CID54755646
Molecular FormulaC30H25Cl2FN6O5
Molecular Weight639.47 g/mol
Exact Mass638.12
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)ncc2OC)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O5/c1-4-43-23-10-16(31)9-20(32)25(23)26-18-7-5-6-8-21(18)37-29(41)27(38-26)39-28(40)19-11-17(33)12-35-30(19)44-14-22-24(42-3)13-34-15(2)36-22/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyXAIYNYUAJZUOIG-UHFFFAOYSA-N
XLogP5.16
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide?
The IUPAC name of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide (CID 54755646) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2nc(C)ncc2OC)C(=O)Nc2ccccc21.
What is the InChIKey of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide?
The InChIKey is XAIYNYUAJZUOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O5/c1-4-43-23-10-16(31)9-20(32)25(23)26-18-7-5-6-8-21(18)37-29(41)27(38-26)39-28(40)19-11-17(33)12-35-30(19)44-14-22-24(42-3)13-34-15(2)36-22/h5-13,27H,4,14H2,1-3H3,(H,37,41)(H,39,40).
What are the key properties of N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide has a molecular weight of 639.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-[(5-methoxy-2-methylpyrimidin-4-yl)methoxy]pyridine-3-carboxamide is sourced from PubChem (CID 54755646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).