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

C28H21Cl2FN6O4 — CID 54755650

IUPACN-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=N[C@H](NC(=O)c2cc(F)cnc2OCc2ncccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H21Cl2FN6O4/c1-2-40-21-11-15(29)10-19(30)23(21)24-17-6-3-4-7-20(17)35-27(39)25(36-24)37-26(38)18-12-16(31)13-34-28(18)41-14-22-32-8-5-9-33-22/h3-13,25H,2,14H2,1H3,(H,35,39)(H,37,38)/t25-/m1/s1
InChIKeyQXHYENYIKDTKPN-RUZDIDTESA-N
MW595.42 g/mol
LogP4.84
Rot. Bonds8

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

N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide (PubChem CID 54755650) has the molecular formula C28H21Cl2FN6O4 and a molecular weight of 595.42 g/mol. Its IUPAC name is N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
PubChem CID54755650
Molecular FormulaC28H21Cl2FN6O4
Molecular Weight595.42 g/mol
Exact Mass594.10
IUPAC NameN-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide
SMILESCCOc1cc(Cl)cc(Cl)c1C1=N[C@H](NC(=O)c2cc(F)cnc2OCc2ncccn2)C(=O)Nc2ccccc21
InChIInChI=1S/C28H21Cl2FN6O4/c1-2-40-21-11-15(29)10-19(30)23(21)24-17-6-3-4-7-20(17)35-27(39)25(36-24)37-26(38)18-12-16(31)13-34-28(18)41-14-22-32-8-5-9-33-22/h3-13,25H,2,14H2,1H3,(H,35,39)(H,37,38)/t25-/m1/s1
InChIKeyQXHYENYIKDTKPN-RUZDIDTESA-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-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide (CID 54755650) is N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide is CCOc1cc(Cl)cc(Cl)c1C1=N[C@H](NC(=O)c2cc(F)cnc2OCc2ncccn2)C(=O)Nc2ccccc21.
What is the InChIKey of N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
The InChIKey is QXHYENYIKDTKPN-RUZDIDTESA-N. The full InChI is InChI=1S/C28H21Cl2FN6O4/c1-2-40-21-11-15(29)10-19(30)23(21)24-17-6-3-4-7-20(17)35-27(39)25(36-24)37-26(38)18-12-16(31)13-34-28(18)41-14-22-32-8-5-9-33-22/h3-13,25H,2,14H2,1H3,(H,35,39)(H,37,38)/t25-/m1/s1.
What are the key properties of N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide?
N-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-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-[(3S)-5-(2,4-dichloro-6-ethoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-fluoro-2-(pyrimidin-2-ylmethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 54755650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).