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

C28H21Cl2FN6O4 — CID 54755645

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ccncn2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H21Cl2FN6O4/c1-2-40-22-10-15(29)9-20(30)23(22)24-18-5-3-4-6-21(18)35-27(39)25(36-24)37-26(38)19-11-16(31)12-33-28(19)41-13-17-7-8-32-14-34-17/h3-12,14,25H,2,13H2,1H3,(H,35,39)(H,37,38)
InChIKeyGCKWDJMUNRURPV-UHFFFAOYSA-N
MW595.42 g/mol
LogP4.84
Rot. Bonds8

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide (PubChem CID 54755645) has the molecular formula C28H21Cl2FN6O4 and a molecular weight of 595.42 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-(pyrimidin-4-ylmethoxy)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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide
PubChem CID54755645
Molecular FormulaC28H21Cl2FN6O4
Molecular Weight595.42 g/mol
Exact Mass594.10
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ccncn2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H21Cl2FN6O4/c1-2-40-22-10-15(29)9-20(30)23(22)24-18-5-3-4-6-21(18)35-27(39)25(36-24)37-26(38)19-11-16(31)12-33-28(19)41-13-17-7-8-32-14-34-17/h3-12,14,25H,2,13H2,1H3,(H,35,39)(H,37,38)
InChIKeyGCKWDJMUNRURPV-UHFFFAOYSA-N
XLogP4.84
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(pyrimidin-4-ylmethoxy)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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide (CID 54755645) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-4-ylmethoxy)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-(pyrimidin-4-ylmethoxy)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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OCc2ccncn2)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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is GCKWDJMUNRURPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FN6O4/c1-2-40-22-10-15(29)9-20(30)23(22)24-18-5-3-4-6-21(18)35-27(39)25(36-24)37-26(38)19-11-16(31)12-33-28(19)41-13-17-7-8-32-14-34-17/h3-12,14,25H,2,13H2,1H3,(H,35,39)(H,37,38).
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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide has a molecular weight of 595.42 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(pyrimidin-4-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54755645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).