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

C30H25Cl2FN6O4 — CID 54755644

IUPACN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)(C)c2ncccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O4/c1-4-42-22-13-16(31)12-20(32)23(22)24-18-8-5-6-9-21(18)37-27(41)25(38-24)39-26(40)19-14-17(33)15-36-28(19)43-30(2,3)29-34-10-7-11-35-29/h5-15,25H,4H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyJXPUFGCPRXJHRC-UHFFFAOYSA-N
MW623.47 g/mol
LogP5.58
Rot. Bonds8

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

N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide (PubChem CID 54755644) has the molecular formula C30H25Cl2FN6O4 and a molecular weight of 623.47 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-(2-pyrimidin-2-ylpropan-2-yloxy)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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide
PubChem CID54755644
Molecular FormulaC30H25Cl2FN6O4
Molecular Weight623.47 g/mol
Exact Mass622.13
IUPAC NameN-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)(C)c2ncccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C30H25Cl2FN6O4/c1-4-42-22-13-16(31)12-20(32)23(22)24-18-8-5-6-9-21(18)37-27(41)25(38-24)39-26(40)19-14-17(33)15-36-28(19)43-30(2,3)29-34-10-7-11-35-29/h5-15,25H,4H2,1-3H3,(H,37,41)(H,39,40)
InChIKeyJXPUFGCPRXJHRC-UHFFFAOYSA-N
XLogP5.58
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.47
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide with MolForge

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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-(2-pyrimidin-2-ylpropan-2-yloxy)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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide (CID 54755644) is N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)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-(2-pyrimidin-2-ylpropan-2-yloxy)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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=NC(NC(=O)c2cc(F)cnc2OC(C)(C)c2ncccn2)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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide?
The InChIKey is JXPUFGCPRXJHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O4/c1-4-42-22-13-16(31)12-20(32)23(22)24-18-8-5-6-9-21(18)37-27(41)25(38-24)39-26(40)19-14-17(33)15-36-28(19)43-30(2,3)29-34-10-7-11-35-29/h5-15,25H,4H2,1-3H3,(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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide?
N-[5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide has a molecular weight of 623.47 g/mol, XLogP of 5.58, 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-(2-pyrimidin-2-ylpropan-2-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 54755644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).